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Chemical ID: 3881803
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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