Chemical ID: 5876581

CC(C)CC(=O)NCCN(c1cccc(c1)C(F)(F)F)S(=O)(=O)c2ccc(cc2)Cl
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

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Descriptor Annotations

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