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

C28H38ClN3O4S — CID 132626631

IUPAC4-(3-chloro-N-methylsulfonylanilino)-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(4-methylphenyl)methyl]butanamide
SMILESCc1ccc(CN(C(=O)CCCN(c2cccc(Cl)c2)S(C)(=O)=O)C(C)C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C28H38ClN3O4S/c1-21-14-16-23(17-15-21)20-31(22(2)28(34)30-25-10-5-4-6-11-25)27(33)13-8-18-32(37(3,35)36)26-12-7-9-24(29)19-26/h7,9,12,14-17,19,22,25H,4-6,8,10-11,13,18,20H2,1-3H3,(H,30,34)
InChIKeyUSIZYYLIEJTPNM-UHFFFAOYSA-N
MW548.15 g/mol
LogP5.06
Rot. Bonds11

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

4-(3-chloro-N-methylsulfonylanilino)-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(4-methylphenyl)methyl]butanamide (PubChem CID 132626631) has the molecular formula C28H38ClN3O4S and a molecular weight of 548.15 g/mol. Its IUPAC name is 4-(3-chloro-N-methylsulfonylanilino)-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(4-methylphenyl)methyl]butanamide.

Molecular Properties

Compound Name4-(3-chloro-N-methylsulfonylanilino)-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(4-methylphenyl)methyl]butanamide
PubChem CID132626631
Molecular FormulaC28H38ClN3O4S
Molecular Weight548.15 g/mol
Exact Mass547.23
IUPAC Name4-(3-chloro-N-methylsulfonylanilino)-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(4-methylphenyl)methyl]butanamide
SMILESCc1ccc(CN(C(=O)CCCN(c2cccc(Cl)c2)S(C)(=O)=O)C(C)C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C28H38ClN3O4S/c1-21-14-16-23(17-15-21)20-31(22(2)28(34)30-25-10-5-4-6-11-25)27(33)13-8-18-32(37(3,35)36)26-12-7-9-24(29)19-26/h7,9,12,14-17,19,22,25H,4-6,8,10-11,13,18,20H2,1-3H3,(H,30,34)
InChIKeyUSIZYYLIEJTPNM-UHFFFAOYSA-N
XLogP5.06
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.15
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-chloro-N-methylsulfonylanilino)-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide
CID 132626630
N-[(3-chlorophenyl)methyl]-N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)butanamide
CID 125080847
4-(3-chloro-N-methylsulfonylanilino)-N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-N-[(4-methoxyphenyl)methyl]butanamide
CID 125051665
4-(3-chloro-N-methylsulfonylanilino)-N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-methylphenyl)methyl]butanamide
CID 125104228
4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(4-methylphenyl)methyl]butanamide
CID 132628951
4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(4-methylphenyl)methyl]butanamide
CID 125050393
N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(3,4-difluoro-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide
CID 132626777
4-(3-chloro-N-methylsulfonylanilino)-N-[(2-chlorophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]butanamide
CID 132629953
N-benzyl-N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(3-methyl-N-methylsulfonylanilino)butanamide
CID 125056160
N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(3-methyl-N-methylsulfonylanilino)butanamide
CID 100500448
N-[(3-chlorophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(4-ethyl-N-methylsulfonylanilino)butanamide
CID 125092165
4-(3-chloro-N-methylsulfonylanilino)-N-[(2-chlorophenyl)methyl]-N-[1-(cyclopentylamino)-1-oxopropan-2-yl]butanamide
CID 132627608

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-N-methylsulfonylanilino)-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(4-methylphenyl)methyl]butanamide?
The IUPAC name of 4-(3-chloro-N-methylsulfonylanilino)-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(4-methylphenyl)methyl]butanamide (CID 132626631) is 4-(3-chloro-N-methylsulfonylanilino)-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(4-methylphenyl)methyl]butanamide.
What is the SMILES notation for 4-(3-chloro-N-methylsulfonylanilino)-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(4-methylphenyl)methyl]butanamide?
The canonical SMILES for 4-(3-chloro-N-methylsulfonylanilino)-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(4-methylphenyl)methyl]butanamide is Cc1ccc(CN(C(=O)CCCN(c2cccc(Cl)c2)S(C)(=O)=O)C(C)C(=O)NC2CCCCC2)cc1.
What is the InChIKey of 4-(3-chloro-N-methylsulfonylanilino)-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(4-methylphenyl)methyl]butanamide?
The InChIKey is USIZYYLIEJTPNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38ClN3O4S/c1-21-14-16-23(17-15-21)20-31(22(2)28(34)30-25-10-5-4-6-11-25)27(33)13-8-18-32(37(3,35)36)26-12-7-9-24(29)19-26/h7,9,12,14-17,19,22,25H,4-6,8,10-11,13,18,20H2,1-3H3,(H,30,34).
What are the key properties of 4-(3-chloro-N-methylsulfonylanilino)-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(4-methylphenyl)methyl]butanamide?
4-(3-chloro-N-methylsulfonylanilino)-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(4-methylphenyl)methyl]butanamide has a molecular weight of 548.15 g/mol, XLogP of 5.06, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-N-methylsulfonylanilino)-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(4-methylphenyl)methyl]butanamide is sourced from PubChem (CID 132626631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).