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Chemical ID: 4073482
Chemical ID:
4073482
Name [?]:
4-cyano-N-methyl-N-(3-pyridylmethyl)benzenesulfonamide
SMILES [?]:
CN(Cc1cccnc1)S(=O)(=O)c2ccc(cc2)C#N
InChi [?]:
InChI=1/C14H13N3O2S/c1-17(11-13-3-2-8-16-10-13)20(18,19)14-6-4-12(9-15)5-7-14/h2-8,10H,11H2,1H3
InChi Info:
AuxInfo=1/0/N:1,6,5,15,17,14,18,7,19,9,3,16,4,13,20,8,2,11,12,10/E:(4,5)(6,7)(18,19)/CRV:20.6/rA:20cCNCCCCCNCSOOCCCCCCCN/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s2;d10;d10;s10;s13;d14;s15;d16;d13s17;s16;t19;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H13N3O2S |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.40726 |
Area: | 473.686 |
Solvation: | -3.43489 |
Coulombic: | -15.1188 |
Bond Count [?]
All: | 21 |
Single: | 12 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 287.338 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 1.29 |
LogP (Chemaxon): | 1.45 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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