(2S)-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide

C32H34ClF4N3O4S — CID 100555688

IUPAC(2S)-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NC2CCCCC2)c2ccc(Cl)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C32H34ClF4N3O4S/c1-21-12-15-26(16-13-21)45(43,44)40(25-14-17-28(33)27(18-25)32(35,36)37)20-30(41)39(19-23-8-6-7-11-29(23)34)22(2)31(42)38-24-9-4-3-5-10-24/h6-8,11-18,22,24H,3-5,9-10,19-20H2,1-2H3,(H,38,42)/t22-/m0/s1
InChIKeyXXVRQYCGSBMUQM-QFIPXVFZSA-N
MW668.15 g/mol
LogP6.87
Rot. Bonds10

About (2S)-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide

(2S)-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide (PubChem CID 100555688) has the molecular formula C32H34ClF4N3O4S and a molecular weight of 668.15 g/mol. Its IUPAC name is (2S)-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide
PubChem CID100555688
Molecular FormulaC32H34ClF4N3O4S
Molecular Weight668.15 g/mol
Exact Mass667.19
IUPAC Name(2S)-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NC2CCCCC2)c2ccc(Cl)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C32H34ClF4N3O4S/c1-21-12-15-26(16-13-21)45(43,44)40(25-14-17-28(33)27(18-25)32(35,36)37)20-30(41)39(19-23-8-6-7-11-29(23)34)22(2)31(42)38-24-9-4-3-5-10-24/h6-8,11-18,22,24H,3-5,9-10,19-20H2,1-2H3,(H,38,42)/t22-/m0/s1
InChIKeyXXVRQYCGSBMUQM-QFIPXVFZSA-N
XLogP6.87
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.15
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 125062511
2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132644772
2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132647125
(2R)-2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 125052358
N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 133174710
(2S)-2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100607396
(2S)-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100591690
(2R)-N-cyclopentyl-2-[(2-fluorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 125081836
(2R)-2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100502516
2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 133174696
(2R)-2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 125097119
2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 133198559

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide?
The IUPAC name of (2S)-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide (CID 100555688) is (2S)-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide.
What is the SMILES notation for (2S)-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide?
The canonical SMILES for (2S)-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide is Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NC2CCCCC2)c2ccc(Cl)c(C(F)(F)F)c2)cc1.
What is the InChIKey of (2S)-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide?
The InChIKey is XXVRQYCGSBMUQM-QFIPXVFZSA-N. The full InChI is InChI=1S/C32H34ClF4N3O4S/c1-21-12-15-26(16-13-21)45(43,44)40(25-14-17-28(33)27(18-25)32(35,36)37)20-30(41)39(19-23-8-6-7-11-29(23)34)22(2)31(42)38-24-9-4-3-5-10-24/h6-8,11-18,22,24H,3-5,9-10,19-20H2,1-2H3,(H,38,42)/t22-/m0/s1.
What are the key properties of (2S)-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide?
(2S)-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide has a molecular weight of 668.15 g/mol, XLogP of 6.87, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide is sourced from PubChem (CID 100555688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).