N-[(2-chlorophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide

C33H39ClFN3O4S — CID 133177122

IUPACN-[(2-chlorophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide
SMILESCS(=O)(=O)N(CCCC(=O)N(Cc1ccccc1Cl)C(Cc1ccccc1)C(=O)NC1CCCCC1)c1ccc(F)cc1
InChIInChI=1S/C33H39ClFN3O4S/c1-43(41,42)38(29-20-18-27(35)19-21-29)22-10-17-32(39)37(24-26-13-8-9-16-30(26)34)31(23-25-11-4-2-5-12-25)33(40)36-28-14-6-3-7-15-28/h2,4-5,8-9,11-13,16,18-21,28,31H,3,6-7,10,14-15,17,22-24H2,1H3,(H,36,40)
InChIKeyPBALCUNYBFPXIS-UHFFFAOYSA-N
MW628.21 g/mol
LogP6.11
Rot. Bonds13

About N-[(2-chlorophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide

N-[(2-chlorophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide (PubChem CID 133177122) has the molecular formula C33H39ClFN3O4S and a molecular weight of 628.21 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide
PubChem CID133177122
Molecular FormulaC33H39ClFN3O4S
Molecular Weight628.21 g/mol
Exact Mass627.23
IUPAC NameN-[(2-chlorophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide
SMILESCS(=O)(=O)N(CCCC(=O)N(Cc1ccccc1Cl)C(Cc1ccccc1)C(=O)NC1CCCCC1)c1ccc(F)cc1
InChIInChI=1S/C33H39ClFN3O4S/c1-43(41,42)38(29-20-18-27(35)19-21-29)22-10-17-32(39)37(24-26-13-8-9-16-30(26)34)31(23-25-11-4-2-5-12-25)33(40)36-28-14-6-3-7-15-28/h2,4-5,8-9,11-13,16,18-21,28,31H,3,6-7,10,14-15,17,22-24H2,1H3,(H,36,40)
InChIKeyPBALCUNYBFPXIS-UHFFFAOYSA-N
XLogP6.11
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.21
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(2-chlorophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2-chlorophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide
CID 125082958
N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide
CID 125080929
N-[(2-chlorophenyl)methyl]-N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methoxy-N-methylsulfonylanilino)butanamide
CID 100594334
N-[(2-chlorophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-ethoxy-N-methylsulfonylanilino)butanamide
CID 133177190
N-[(2-chlorophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3,4-dimethyl-N-methylsulfonylanilino)butanamide
CID 133177113
4-(4-chloro-N-methylsulfonylanilino)-N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]butanamide
CID 125090004
N-[(2S)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide
CID 100536556
N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide
CID 133251475
N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide
CID 125086650
4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(2-chlorophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 125083561
N-[(2-chlorophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanamide
CID 125070288
N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-(N-methylsulfonylanilino)butanamide
CID 133248775

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide (CID 133177122) is N-[(2-chlorophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide is CS(=O)(=O)N(CCCC(=O)N(Cc1ccccc1Cl)C(Cc1ccccc1)C(=O)NC1CCCCC1)c1ccc(F)cc1.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide?
The InChIKey is PBALCUNYBFPXIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39ClFN3O4S/c1-43(41,42)38(29-20-18-27(35)19-21-29)22-10-17-32(39)37(24-26-13-8-9-16-30(26)34)31(23-25-11-4-2-5-12-25)33(40)36-28-14-6-3-7-15-28/h2,4-5,8-9,11-13,16,18-21,28,31H,3,6-7,10,14-15,17,22-24H2,1H3,(H,36,40).
What are the key properties of N-[(2-chlorophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide?
N-[(2-chlorophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide has a molecular weight of 628.21 g/mol, XLogP of 6.11, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 133177122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).