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Chemical ID: 5580040
Chemical ID:
5580040
Name [?]:
1-(2-cyanophenyl)-3-(4-sulfamoylphenyl)-urea
SMILES [?]:
c1ccc(c(c1)C#N)NC(=O)Nc2ccc(cc2)S(=O)(=O)N
InChi [?]:
InChI=1/C14H12N4O3S/c15-9-10-3-1-2-4-13(10)18-14(19)17-11-5-7-12(8-6-11)22(16,20)21/h1-8H,(H2,16,20,21)(H2,17,18,19)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,14,18,15,17,7,5,13,16,4,10,8,22,12,9,11,20,21,19/E:(5,6)(7,8)(20,21)/CRV:22.6/rA:22nCCCCCCCNNCONCCCCCCSOON/rB:s1;d2;s3;d4;d1s5;s5;t7;s4;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s16;d19;d19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H12N4O3S |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.37912 |
Area: | 507.906 |
Solvation: | -3.31854 |
Coulombic: | -53.7252 |
Bond Count [?]
All: | 23 |
Single: | 13 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 316.336 |
H-Bond Donors: | 4 |
H-Bond Acceptors: | 7 |
XLogP: | 1.09 |
LogP (Chemaxon): | 1.95 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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