ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7971905

Chemical ID:

7971905

Name [?]:

2-(4-methoxyphenyl)sulfonyl-2-(3-pyridyl)ethanamine

SMILES [?]:

COc1ccc(cc1)S(=O)(=O)[C@H](CN)c2cccnc2

InChi [?]:

InChI=1/C14H16N2O3S/c1-19-12-4-6-13(7-5-12)20(17,18)14(9-15)11-3-2-8-16-10-11/h2-8,10,14H,9,15H2,1H3/t14-/m1/s1

InChi Info:

AuxInfo=1/0/N:1,17,16,4,8,5,7,18,13,20,15,3,6,12,14,19,10,11,2,9/E:(4,5)(6,7)(17,18)/it:im/CRV:20.6/rA:20cCOCCCCCCSOOCCNCCCCNC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;d9;s9;s12;s13;s12;s15;d16;s17;d18;d15s19;/rC:-.0173,1.4248,.0099;.0021,-.0041,.002;.6471,-.3819,-1.1329;1.1369,.5783,-2.0062;1.7926,.1917,-3.159;1.9604,-1.1511,-3.443;1.4728,-2.11,-2.5745;.8218,-1.7285,-1.4173;2.7967,-1.6409,-4.9145;2.2485,-2.9257,-5.1756;2.58,-.5369,-5.7825;4.5296,-1.7479,-4.3889;4.956,-.4182,-3.7638;4.1079,-.1303,-2.5993;5.3995,-2.0432,-5.5835;6.1706,-3.1952,-5.623;6.9556,-3.4256,-6.7421;6.9438,-2.5061,-7.7741;6.1982,-1.421,-7.702;5.4346,-1.1724,-6.6558;

Chemical Details

Atom Count

Formula:	C₁₄H₁₆N₂O₃S
All Atoms:	36
Heavy Atoms:	20
Chiral Atoms:	1

ZAP Information [?]

Total:	6.78327
Area:	453.354
Solvation:	-4.55058
Coulombic:	-27.3578

Bond Count [?]

All:	37
Single:	29
Double:	8
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	292.355
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	0.75
LogP (Chemaxon):	0.56

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value