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Chemical ID: 7066133
Chemical ID:
7066133
Name [?]:
6-(benzyl-methyl-amino)-N-ethyl-N-phenyl-pyridine-3-sulfonamide
SMILES [?]:
CCN(c1ccccc1)S(=O)(=O)c2ccc(nc2)N(C)Cc3ccccc3
InChi [?]:
InChI=1/C21H23N3O2S/c1-3-24(19-12-8-5-9-13-19)27(25,26)20-14-15-21(22-16-20)23(2)17-18-10-6-4-7-11-18/h4-16H,3,17H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,20,2,25,7,24,26,6,8,23,27,5,9,14,15,18,21,22,4,13,16,17,19,3,11,12,10/E:(6,7)(8,9)(10,11)(12,13)(25,26)/CRV:27.6/rA:27cCCNCCCCCCSOOCCCCNCNCCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s3;d10;d10;s10;s13;d14;s15;d16;d13s17;s16;s19;s19;s21;s22;d23;s24;d25;d22s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H23N3O2S |
All Atoms: | 50 |
Heavy Atoms: | 27 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 11.5894 |
Area: | 581.588 |
Solvation: | -2.95035 |
Coulombic: | -21.6257 |
Bond Count [?]
All: | 29 |
Single: | 18 |
Double: | 11 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 381.492 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 5.1 |
LogP (Chemaxon): | 4.62 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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