(2R)-2-[(2-chlorophenyl)methyl-[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide

C27H36ClN3O4S — CID 125061457

IUPAC(2R)-2-[(2-chlorophenyl)methyl-[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
SMILESCc1ccc(N(CC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)c(C)c1
InChIInChI=1S/C27H36ClN3O4S/c1-19-14-15-25(20(2)16-19)31(36(4,34)35)18-26(32)30(17-22-10-8-9-13-24(22)28)21(3)27(33)29-23-11-6-5-7-12-23/h8-10,13-16,21,23H,5-7,11-12,17-18H2,1-4H3,(H,29,33)/t21-/m1/s1
InChIKeyVRZSWZGGSUHPIH-OAQYLSRUSA-N
MW534.12 g/mol
LogP4.59
Rot. Bonds9

About (2R)-2-[(2-chlorophenyl)methyl-[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide

(2R)-2-[(2-chlorophenyl)methyl-[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide (PubChem CID 125061457) has the molecular formula C27H36ClN3O4S and a molecular weight of 534.12 g/mol. Its IUPAC name is (2R)-2-[(2-chlorophenyl)methyl-[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide.

Molecular Properties

Compound Name(2R)-2-[(2-chlorophenyl)methyl-[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
PubChem CID125061457
Molecular FormulaC27H36ClN3O4S
Molecular Weight534.12 g/mol
Exact Mass533.21
IUPAC Name(2R)-2-[(2-chlorophenyl)methyl-[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
SMILESCc1ccc(N(CC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)c(C)c1
InChIInChI=1S/C27H36ClN3O4S/c1-19-14-15-25(20(2)16-19)31(36(4,34)35)18-26(32)30(17-22-10-8-9-13-24(22)28)21(3)27(33)29-23-11-6-5-7-12-23/h8-10,13-16,21,23H,5-7,11-12,17-18H2,1-4H3,(H,29,33)/t21-/m1/s1
InChIKeyVRZSWZGGSUHPIH-OAQYLSRUSA-N
XLogP4.59
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.12
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 100503132
2-[(2-chlorophenyl)methyl-[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 132637358
2-[(2-chlorophenyl)methyl-[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 132628673
2-[(2-chlorophenyl)methyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 132622658
N-cyclopentyl-2-[[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 132625285
(2R)-2-[(2-chlorophenyl)methyl-[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide
CID 100550638
(2R)-N-cyclohexyl-2-[[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 125052371
(2R)-2-[(2-chlorophenyl)methyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide
CID 100551268
N-[(2-chlorophenyl)methyl]-N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-4-(2,5-dimethyl-N-methylsulfonylanilino)butanamide
CID 125062237
N-cyclohexyl-2-[[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]propanamide
CID 132637165
(2R)-2-[(2-chlorophenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 125059303
(2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 125070255

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-chlorophenyl)methyl-[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide?
The IUPAC name of (2R)-2-[(2-chlorophenyl)methyl-[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide (CID 125061457) is (2R)-2-[(2-chlorophenyl)methyl-[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide.
What is the SMILES notation for (2R)-2-[(2-chlorophenyl)methyl-[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide?
The canonical SMILES for (2R)-2-[(2-chlorophenyl)methyl-[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide is Cc1ccc(N(CC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)c(C)c1.
What is the InChIKey of (2R)-2-[(2-chlorophenyl)methyl-[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide?
The InChIKey is VRZSWZGGSUHPIH-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H36ClN3O4S/c1-19-14-15-25(20(2)16-19)31(36(4,34)35)18-26(32)30(17-22-10-8-9-13-24(22)28)21(3)27(33)29-23-11-6-5-7-12-23/h8-10,13-16,21,23H,5-7,11-12,17-18H2,1-4H3,(H,29,33)/t21-/m1/s1.
What are the key properties of (2R)-2-[(2-chlorophenyl)methyl-[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide?
(2R)-2-[(2-chlorophenyl)methyl-[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide has a molecular weight of 534.12 g/mol, XLogP of 4.59, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2-chlorophenyl)methyl-[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide is sourced from PubChem (CID 125061457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).