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Chemical ID: 4074159
Chemical ID:
4074159
Name [?]:
N-[4-(cyanomethyl)phenyl]-3,4-dimethoxy-benzenesulfonamide
SMILES [?]:
COc1ccc(cc1OC)S(=O)(=O)Nc2ccc(cc2)CC#N
InChi [?]:
InChI=1/C16H16N2O4S/c1-21-15-8-7-14(11-16(15)22-2)23(19,20)18-13-5-3-12(4-6-13)9-10-17/h3-8,11,18H,9H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,10,17,19,16,20,5,4,21,22,7,18,15,6,3,8,23,14,12,13,2,9,11/E:(3,4)(5,6)(19,20)/CRV:23.6/rA:23nCOCCCCCCOCSOONCCCCCCCCN/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;d11;d11;s11;s14;s15;d16;s17;d18;d15s19;s18;s21;t22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H16N2O4S |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.06956 |
Area: | 524.3 |
Solvation: | -6.03795 |
Coulombic: | -27.7486 |
Bond Count [?]
All: | 24 |
Single: | 15 |
Double: | 8 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 332.375 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 1.81 |
LogP (Chemaxon): | 2.07 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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