Chemical ID: 3881803

CN(C)S(=O)(=O)c1ccc(cc1)S(=O)(=O)N(CCC#N)Cc2cccnc2
Chemical ID:
3881803
Name [?]:
N'-(2-cyanoethyl)-N,N-dimethyl-N'-(3-pyridylmethyl)benzene-1,4-disulfonamide
SMILES [?]:
CN(C)S(=O)(=O)c1ccc(cc1)S(=O)(=O)N(CCC#N)Cc2cccnc2
InChi [?]:
InChI=1/C17H20N4O4S2/c1-20(2)26(22,23)16-6-8-17(9-7-16)27(24,25)21(12-4-10-18)14-15-5-3-11-19-13-15/h3,5-9,11,13H,4,12,14H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,3,24,18,23,8,12,9,11,19,25,17,27,21,22,7,10,20,26,2,16,5,6,14,15,4,13/E:(1,2)(6,7)(8,9)(22,23)(24,25)/CRV:26.6,27.6/rA:27cCNCSOOCCCCCCSOONCCCNCCCCCNC/rB:s1;s2;s2;d4;d4;s4;s7;d8;s9;d10;d7s11;s10;d13;d13;s13;s16;s17;s18;t19;s16;s21;s22;d23;s24;d25;d22s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H20N4O4S2
All Atoms:27
Heavy Atoms:27
Chiral Atoms:1
ZAP Information [?]
Total:9.8683
Area:608.185
Solvation:-5.33632
Coulombic:-19.5033
Bond Count [?]
All:28
Single:17
Double:10
Rotors:8
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:408.497
H-Bond Donors:0
H-Bond Acceptors:7
XLogP:0.31
LogP (Chemaxon):0.82

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Descriptor Annotations

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