2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide

C31H27ClF3N3O4S — CID 126123033

IUPAC2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(=O)N[C@@H](C)c2ccccc2)c2ccc(Cl)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C31H27ClF3N3O4S/c1-20-12-15-24(16-13-20)43(41,42)38(23-14-17-27(32)26(18-23)31(33,34)35)19-29(39)37-28-11-7-6-10-25(28)30(40)36-21(2)22-8-4-3-5-9-22/h3-18,21H,19H2,1-2H3,(H,36,40)(H,37,39)/t21-/m0/s1
InChIKeyLXXMPDRYYIQCKK-NRFANRHFSA-N
MW630.09 g/mol
LogP6.99
Rot. Bonds9

About 2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide

2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide (PubChem CID 126123033) has the molecular formula C31H27ClF3N3O4S and a molecular weight of 630.09 g/mol. Its IUPAC name is 2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide.

Molecular Properties

Compound Name2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide
PubChem CID126123033
Molecular FormulaC31H27ClF3N3O4S
Molecular Weight630.09 g/mol
Exact Mass629.14
IUPAC Name2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(=O)N[C@@H](C)c2ccccc2)c2ccc(Cl)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C31H27ClF3N3O4S/c1-20-12-15-24(16-13-20)43(41,42)38(23-14-17-27(32)26(18-23)31(33,34)35)19-29(39)37-28-11-7-6-10-25(28)30(40)36-21(2)22-8-4-3-5-9-22/h3-18,21H,19H2,1-2H3,(H,36,40)(H,37,39)/t21-/m0/s1
InChIKeyLXXMPDRYYIQCKK-NRFANRHFSA-N
XLogP6.99
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.09
LogP ≤ 56.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-propylbenzamide
CID 126323475
2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-(2-methylphenyl)acetamide
CID 30173099
2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-(2-phenylphenyl)acetamide
CID 126148569
2-[[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-[(1R)-1-phenylethyl]benzamide
CID 126154147
2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-[1-(4-fluorophenyl)ethyl]acetamide
CID 43902134
2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]amino]-N-propylbenzamide
CID 126271962
2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-(2,3-dimethylphenyl)acetamide
CID 126034399
2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]amino]-N-benzylbenzamide
CID 126035791
2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]amino]-N-butylbenzamide
CID 126273038
2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-(2,4-dimethylphenyl)acetamide
CID 4319266
2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-(2-ethoxyphenyl)acetamide
CID 43891721
2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[(1R)-1-(4-ethoxyphenyl)ethyl]acetamide
CID 94862649

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide?
The IUPAC name of 2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide (CID 126123033) is 2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide.
What is the SMILES notation for 2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide?
The canonical SMILES for 2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide is Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(=O)N[C@@H](C)c2ccccc2)c2ccc(Cl)c(C(F)(F)F)c2)cc1.
What is the InChIKey of 2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide?
The InChIKey is LXXMPDRYYIQCKK-NRFANRHFSA-N. The full InChI is InChI=1S/C31H27ClF3N3O4S/c1-20-12-15-24(16-13-20)43(41,42)38(23-14-17-27(32)26(18-23)31(33,34)35)19-29(39)37-28-11-7-6-10-25(28)30(40)36-21(2)22-8-4-3-5-9-22/h3-18,21H,19H2,1-2H3,(H,36,40)(H,37,39)/t21-/m0/s1.
What are the key properties of 2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide?
2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide has a molecular weight of 630.09 g/mol, XLogP of 6.99, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide is sourced from PubChem (CID 126123033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).