ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 4388500

Cc1ccc(cc1)S(=O)(=O)N(CC(=O)NCCc2ccc(cc2)OC)C3CCCCC3

Chemical ID:

4388500

Name [?]:

2-(cyclohexyl-(p-tolylsulfonyl)amino)-N-[2-(4-methoxyphenyl)ethyl]acetamide

SMILES [?]:

Cc1ccc(cc1)S(=O)(=O)N(CC(=O)NCCc2ccc(cc2)OC)C3CCCCC3

InChi [?]:

InChI=1/C24H32N2O4S/c1-19-8-14-23(15-9-19)31(28,29)26(21-6-4-3-5-7-21)18-24(27)25-17-16-20-10-12-22(30-2)13-11-20/h8-15,21H,3-7,16-18H2,1-2H3,(H,25,27)

InChi Info:

AuxInfo=1/1/N:1,25,29,28,30,27,31,3,7,19,23,20,22,4,6,17,16,12,2,18,26,21,5,13,15,11,14,9,10,24,8/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(28,29)/CRV:31.6/rA:31cCCCCCCCSOONCCONCCCCCCCCOCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;d8;s8;s11;s12;d13;s13;s15;s16;s17;s18;d19;s20;d21;d18s22;s21;s24;s11;s26;s27;s28;s29;s26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₃₂N₂O₄S
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	1

ZAP Information [?]

Total:	11.8952
Area:	684.772
Solvation:	-5.2241
Coulombic:	-37.2114

Bond Count [?]

All:	33
Single:	24
Double:	9
Rotors:	10
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	444.588
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	4.33
LogP (Chemaxon):	3.92

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