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Chemical ID: 7200082
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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