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Chemical ID: 4078796
Chemical ID:
4078796
Name [?]:
3-cyano-N-[(3,4-difluorophenyl)methyl]benzenesulfonamide
SMILES [?]:
c1cc(cc(c1)S(=O)(=O)NCc2ccc(c(c2)F)F)C#N
InChi [?]:
InChI=1/C14H10F2N2O2S/c15-13-5-4-11(7-14(13)16)9-18-21(19,20)12-3-1-2-10(6-12)8-17/h1-7,18H,9H2
InChi Info:
AuxInfo=1/0/N:1,2,6,13,14,4,17,20,11,3,12,5,15,16,19,18,21,10,8,9,7/E:(19,20)/CRV:21.6/rA:21nCCCCCCSOONCCCCCCCFFCN/rB:s1;d2;s3;d4;d1s5;s5;d7;d7;s7;s10;s11;s12;d13;s14;d15;d12s16;s16;s15;s3;t20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H10F2N2O2S |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.63245 |
Area: | 486.585 |
Solvation: | -4.53217 |
Coulombic: | -23.063 |
Bond Count [?]
All: | 22 |
Single: | 13 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 308.304 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 2.63 |
LogP (Chemaxon): | 2.8 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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