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Chemical ID: 3881837

CN(C1CCCCC1)S(=O)(=O)c2ccc(cc2)S(=O)(=O)N(CCc3ccc(c(c3)OC)OC)Cc4cccs4

Chemical ID:

3881837

Name [?]:

N-cyclohexyl-N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-N'-(2-thienylmethyl)benzene-1,4-disulfonamide

SMILES [?]:

CN(C1CCCCC1)S(=O)(=O)c2ccc(cc2)S(=O)(=O)N(CCc3ccc(c(c3)OC)OC)Cc4cccs4

InChi [?]:

InChI=1/C28H36N2O6S3/c1-29(23-8-5-4-6-9-23)38(31,32)25-12-14-26(15-13-25)39(33,34)30(21-24-10-7-19-37-24)18-17-22-11-16-27(35-2)28(20-22)36-3/h7,10-16,19-20,23H,4-6,8-9,17-18,21H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,33,31,6,5,7,37,4,8,36,25,13,17,14,16,26,23,22,38,29,34,24,3,35,12,15,27,28,2,21,10,11,19,20,32,30,39,9,18/E:(5,6)(8,9)(12,13)(14,15)(31,32)(33,34)/CRV:38.6,39.6/rA:39cCNCCCCCCSOOCCCCCCSOONCCCCCCCCOCOCCCCCCS/rB:s1;s2;s3;s4;s5;s6;s3s7;s2;d9;d9;s9;s12;d13;s14;d15;d12s16;s15;d18;d18;s18;s21;s22;s23;s24;d25;s26;d27;d24s28;s28;s30;s27;s32;s21;s34;d35;s36;d37;s35s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₃₆N₂O₆S₃
All Atoms:	39
Heavy Atoms:	39
Chiral Atoms:	2

ZAP Information [?]

Total:	12.3956
Area:	781.866
Solvation:	-7.15101
Coulombic:	-30.8575

Bond Count [?]

All:	42
Single:	30
Double:	12
Rotors:	12
Chiral:	0
Rigid Segments:	11

Chemical Properties

Molecular Weight:	592.793
H-Bond Donors:	0
H-Bond Acceptors:	8
XLogP:	4.23
LogP (Chemaxon):	4.6

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value