N-benzyl-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]butanamide

C28H38ClN3O5S — CID 132629346

IUPACN-benzyl-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]butanamide
SMILESCOc1ccc(N(CCCC(=O)N(Cc2ccccc2)C(C)C(=O)NC2CCCCC2)S(C)(=O)=O)cc1Cl
InChIInChI=1S/C28H38ClN3O5S/c1-21(28(34)30-23-13-8-5-9-14-23)31(20-22-11-6-4-7-12-22)27(33)15-10-18-32(38(3,35)36)24-16-17-26(37-2)25(29)19-24/h4,6-7,11-12,16-17,19,21,23H,5,8-10,13-15,18,20H2,1-3H3,(H,30,34)
InChIKeyPIULGEJYKPHPLL-UHFFFAOYSA-N
MW564.15 g/mol
LogP4.76
Rot. Bonds12

About N-benzyl-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]butanamide

N-benzyl-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]butanamide (PubChem CID 132629346) has the molecular formula C28H38ClN3O5S and a molecular weight of 564.15 g/mol. Its IUPAC name is N-benzyl-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]butanamide.

Molecular Properties

Compound NameN-benzyl-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]butanamide
PubChem CID132629346
Molecular FormulaC28H38ClN3O5S
Molecular Weight564.15 g/mol
Exact Mass563.22
IUPAC NameN-benzyl-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]butanamide
SMILESCOc1ccc(N(CCCC(=O)N(Cc2ccccc2)C(C)C(=O)NC2CCCCC2)S(C)(=O)=O)cc1Cl
InChIInChI=1S/C28H38ClN3O5S/c1-21(28(34)30-23-13-8-5-9-14-23)31(20-22-11-6-4-7-12-22)27(33)15-10-18-32(38(3,35)36)24-16-17-26(37-2)25(29)19-24/h4,6-7,11-12,16-17,19,21,23H,5,8-10,13-15,18,20H2,1-3H3,(H,30,34)
InChIKeyPIULGEJYKPHPLL-UHFFFAOYSA-N
XLogP4.76
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.15
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-benzyl-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]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

4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(4-fluorophenyl)methyl]butanamide
CID 132632220
4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(4-methoxyphenyl)methyl]butanamide
CID 132634512
4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide
CID 125061808
4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(4-chlorophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 133177768
N-[(4-bromophenyl)methyl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 133253342
4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide
CID 125078597
4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2-chlorophenyl)methyl]-N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 125095960
2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-cyclopentylbutanamide
CID 132631682
N-benzyl-N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide
CID 125056748
4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-methylphenyl)methyl]butanamide
CID 125075973
2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132637083
4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]butanamide
CID 133248731

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]butanamide?
The IUPAC name of N-benzyl-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]butanamide (CID 132629346) is N-benzyl-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]butanamide.
What is the SMILES notation for N-benzyl-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]butanamide?
The canonical SMILES for N-benzyl-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]butanamide is COc1ccc(N(CCCC(=O)N(Cc2ccccc2)C(C)C(=O)NC2CCCCC2)S(C)(=O)=O)cc1Cl.
What is the InChIKey of N-benzyl-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]butanamide?
The InChIKey is PIULGEJYKPHPLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38ClN3O5S/c1-21(28(34)30-23-13-8-5-9-14-23)31(20-22-11-6-4-7-12-22)27(33)15-10-18-32(38(3,35)36)24-16-17-26(37-2)25(29)19-24/h4,6-7,11-12,16-17,19,21,23H,5,8-10,13-15,18,20H2,1-3H3,(H,30,34).
What are the key properties of N-benzyl-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]butanamide?
N-benzyl-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]butanamide has a molecular weight of 564.15 g/mol, XLogP of 4.76, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]butanamide is sourced from PubChem (CID 132629346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).