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Chemical ID: 6445274
Chemical ID:
6445274
Name [?]:
N-(azepan-1-ylcarbonylmethyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]-benzenesulfonamide
SMILES [?]:
c1ccc(cc1)S(=O)(=O)N(CC(=O)N2CCCCCC2)c3ccc(c(c3)C(F)(F)F)Cl
InChi [?]:
InChI=1/C21H22ClF3N2O3S/c22-19-11-10-16(14-18(19)21(23,24)25)27(31(29,30)17-8-4-3-5-9-17)15-20(28)26-12-6-1-2-7-13-26/h3-5,8-11,14H,1-2,6-7,12-13,15H2
InChi Info:
AuxInfo=1/0/N:17,18,1,2,6,16,19,3,5,22,23,15,20,26,11,21,4,25,24,12,27,31,28,29,30,14,10,13,8,9,7/E:(1,2)(4,5)(6,7)(8,9)(12,13)(23,24,25)(29,30)/CRV:31.6/rA:31cCCCCCCSOONCCONCCCCCCCCCCCCCFFFCl/rB:s1;d2;s3;d4;d1s5;s4;d7;d7;s7;s10;s11;d12;s12;s14;s15;s16;s17;s18;s14s19;s10;s21;d22;s23;d24;d21s25;s25;s27;s27;s27;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H22ClF3N2O3S |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.1371 |
Area: | 624.576 |
Solvation: | -4.47728 |
Coulombic: | -42.7874 |
Bond Count [?]
All: | 33 |
Single: | 24 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 474.925 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 5.36 |
LogP (Chemaxon): | 4.54 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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