(2R)-2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylpropanamide

C32H35ClF3N3O4S — CID 125052358

IUPAC(2R)-2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylpropanamide
SMILESCc1ccccc1CN(C(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccccc1)[C@H](C)C(=O)NC1CCCCC1
InChIInChI=1S/C32H35ClF3N3O4S/c1-22-11-9-10-12-24(22)20-38(23(2)31(41)37-25-13-5-3-6-14-25)30(40)21-39(44(42,43)27-15-7-4-8-16-27)26-17-18-29(33)28(19-26)32(34,35)36/h4,7-12,15-19,23,25H,3,5-6,13-14,20-21H2,1-2H3,(H,37,41)/t23-/m1/s1
InChIKeyDLNWCHYMPVBFSG-HSZRJFAPSA-N
MW650.16 g/mol
LogP6.73
Rot. Bonds10

About (2R)-2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylpropanamide

(2R)-2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylpropanamide (PubChem CID 125052358) has the molecular formula C32H35ClF3N3O4S and a molecular weight of 650.16 g/mol. Its IUPAC name is (2R)-2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylpropanamide
PubChem CID125052358
Molecular FormulaC32H35ClF3N3O4S
Molecular Weight650.16 g/mol
Exact Mass649.20
IUPAC Name(2R)-2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylpropanamide
SMILESCc1ccccc1CN(C(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccccc1)[C@H](C)C(=O)NC1CCCCC1
InChIInChI=1S/C32H35ClF3N3O4S/c1-22-11-9-10-12-24(22)20-38(23(2)31(41)37-25-13-5-3-6-14-25)30(40)21-39(44(42,43)27-15-7-4-8-16-27)26-17-18-29(33)28(19-26)32(34,35)36/h4,7-12,15-19,23,25H,3,5-6,13-14,20-21H2,1-2H3,(H,37,41)/t23-/m1/s1
InChIKeyDLNWCHYMPVBFSG-HSZRJFAPSA-N
XLogP6.73
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.16
LogP ≤ 56.73
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
(2R)-2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100502516
2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132696169
(2S)-2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100555688
(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclopentylpropanamide
CID 125062016
2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132644772
N-cyclohexyl-2-[[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 132640759
(2S)-2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100507900
2-[[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132647125
(2S)-2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100591221
2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-benzylamino]-N-cyclohexylbutanamide
CID 132643365
2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132637313

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylpropanamide?
The IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylpropanamide (CID 125052358) is (2R)-2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylpropanamide.
What is the SMILES notation for (2R)-2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylpropanamide?
The canonical SMILES for (2R)-2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylpropanamide is Cc1ccccc1CN(C(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccccc1)[C@H](C)C(=O)NC1CCCCC1.
What is the InChIKey of (2R)-2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylpropanamide?
The InChIKey is DLNWCHYMPVBFSG-HSZRJFAPSA-N. The full InChI is InChI=1S/C32H35ClF3N3O4S/c1-22-11-9-10-12-24(22)20-38(23(2)31(41)37-25-13-5-3-6-14-25)30(40)21-39(44(42,43)27-15-7-4-8-16-27)26-17-18-29(33)28(19-26)32(34,35)36/h4,7-12,15-19,23,25H,3,5-6,13-14,20-21H2,1-2H3,(H,37,41)/t23-/m1/s1.
What are the key properties of (2R)-2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylpropanamide?
(2R)-2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylpropanamide has a molecular weight of 650.16 g/mol, XLogP of 6.73, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylpropanamide is sourced from PubChem (CID 125052358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).