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Chemical ID: 3881831
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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Experimental Annotations
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Descriptor Annotations
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