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Chemical ID: 3881831

CCC(C)NS(=O)(=O)c1ccc(cc1)S(=O)(=O)N(CCc2ccc(c(c2)OC)OC)Cc3cccs3

Chemical ID:

3881831

Name [?]:

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

SMILES [?]:

CCC(C)NS(=O)(=O)c1ccc(cc1)S(=O)(=O)N(CCc2ccc(c(c2)OC)OC)Cc3cccs3

InChi [?]:

InChI=1/C25H32N2O6S3/c1-5-19(2)26-35(28,29)22-9-11-23(12-10-22)36(30,31)27(18-21-7-6-16-34-21)15-14-20-8-13-24(32-3)25(17-20)33-4/h6-13,16-17,19,26H,5,14-15,18H2,1-4H3

InChi Info:

AuxInfo=1/0/N:1,4,30,28,2,34,33,22,10,14,11,13,23,20,19,35,26,31,3,21,32,9,12,24,25,5,18,7,8,16,17,29,27,36,6,15/E:(9,10)(11,12)(28,29)(30,31)/CRV:35.6,36.6/rA:36cCCCCNSOOCCCCCCSOONCCCCCCCCOCOCCCCCCS/rB:s1;s2;s3;s3;s5;d6;d6;s6;s9;d10;s11;d12;d9s13;s12;d15;d15;s15;s18;s19;s20;s21;d22;s23;d24;d21s25;s25;s27;s24;s29;s18;s31;d32;s33;d34;s32s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₃₂N₂O₆S₃
All Atoms:	36
Heavy Atoms:	36
Chiral Atoms:	2

ZAP Information [?]

Total:	10.8206
Area:	717.04
Solvation:	-7.10537
Coulombic:	-35.1898

Bond Count [?]

All:	38
Single:	26
Double:	12
Rotors:	13
Chiral:	0
Rigid Segments:	11

Chemical Properties

Molecular Weight:	552.729
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	3.4
LogP (Chemaxon):	3.99

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value