Chemical ID: 7200082

Cc1ccnc(n1)[N-]S(=O)(=O)c2ccc(cc2)NC(=O)CC#N
Chemical ID:
7200082
Name [?]:
[4-(2-cyanoacetyl)aminophenyl]sulfonyl-(4-methylpyrimidin-2-yl)-azanide
SMILES [?]:
Cc1ccnc(n1)[N-]S(=O)(=O)c2ccc(cc2)NC(=O)CC#N
InChi [?]:
InChI=1/C14H13N5O3S/c1-10-7-9-16-14(17-10)19-23(21,22)12-4-2-11(3-5-12)18-13(20)6-8-15/h2-5,7,9H,6H2,1H3,(H2,16,17,18,19,20)/p-1
InChi Info:
AuxInfo=1/6/N:1,14,16,13,17,21,3,22,4,2,15,12,19,6,23,5,7,18,8,20,10,11,9/E:(2,3)(4,5)(21,22)/CRV:23.6/rA:23nCCCCNCNN-SOOCCCCCCNCOCCN/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;d9;s9;s12;d13;s14;d15;d12s16;s15;s18;d19;s19;s21;t22;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C14H12N5O3S-
All Atoms:35
Heavy Atoms:23
Chiral Atoms:0
ZAP Information [?]
Total:-27.1395
Area:534.655
Solvation:-40.5059
Coulombic:1.54534
Bond Count [?]
All:24
Single:14
Double:9
Rotors:6
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:330.343
H-Bond Donors:1
H-Bond Acceptors:6
XLogP:0.88
LogP (Chemaxon):0.85

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Descriptor Annotations

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