ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5155866

Chemical ID:

5155866

Name [?]:

2-(4-aminophenyl)sulfonyl-N,N-diethyl-acetamide

SMILES [?]:

CCN(CC)C(=O)CS(=O)(=O)c1ccc(cc1)N

InChi [?]:

InChI=1/C12H18N2O3S/c1-3-14(4-2)12(15)9-18(16,17)11-7-5-10(13)6-8-11/h5-8H,3-4,9,13H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,5,2,4,14,16,13,17,8,15,12,6,18,3,7,10,11,9/E:(1,2)(3,4)(5,6)(7,8)(16,17)/CRV:18.6/rA:18nCCNCCCOCSOOCCCCCCN/rB:s1;s2;s3;s4;s3;d6;s6;s8;d9;d9;s9;s12;d13;s14;d15;d12s16;s15;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₁₈N₂O₃S
All Atoms:	18
Heavy Atoms:	18
Chiral Atoms:	0

ZAP Information [?]

Total:	6.95205
Area:	460.414
Solvation:	-4.55829
Coulombic:	-33.8084

Bond Count [?]

All:	18
Single:	12
Double:	6
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	270.349
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	0.12
LogP (Chemaxon):	0.26

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