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Chemical ID: 5876581
Chemical ID:
5876581
Name [?]:
N-[2-[(4-chlorophenyl)sulfonyl-[3-(trifluoromethyl)phenyl]-amino]ethyl]-3-methyl-butanamide
SMILES [?]:
CC(C)CC(=O)NCCN(c1cccc(c1)C(F)(F)F)S(=O)(=O)c2ccc(cc2)Cl
InChi [?]:
InChI=1/C20H22ClF3N2O3S/c1-14(2)12-19(27)25-10-11-26(17-5-3-4-15(13-17)20(22,23)24)30(28,29)18-8-6-16(21)7-9-18/h3-9,13-14H,10-12H2,1-2H3,(H,25,27)
InChi Info:
AuxInfo=1/1/N:1,3,13,14,12,26,28,25,29,8,9,4,16,2,15,27,11,24,5,17,30,18,19,20,7,10,6,22,23,21/E:(1,2)(6,7)(8,9)(22,23,24)(28,29)/CRV:30.6/rA:30cCCCCCONCCNCCCCCCCFFFSOOCCCCCCCl/rB:s1;s2;s2;s4;d5;s5;s7;s8;s9;s10;s11;d12;s13;d14;d11s15;s15;s17;s17;s17;s10;d21;d21;s21;s24;d25;s26;d27;d24s28;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H22ClF3N2O3S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.215 |
Area: | 649.224 |
Solvation: | -4.0156 |
Coulombic: | -48.1397 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 462.914 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 5.65 |
LogP (Chemaxon): | 4.65 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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