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

C34H42ClN3O5S — CID 133212879

IUPAC4-(3-chloro-N-methylsulfonylanilino)-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methoxyphenyl)methyl]butanamide
SMILESCOc1cccc(CN(C(=O)CCCN(c2cccc(Cl)c2)S(C)(=O)=O)C(Cc2ccccc2)C(=O)NC2CCCCC2)c1
InChIInChI=1S/C34H42ClN3O5S/c1-43-31-19-9-14-27(22-31)25-37(33(39)20-11-21-38(44(2,41)42)30-18-10-15-28(35)24-30)32(23-26-12-5-3-6-13-26)34(40)36-29-16-7-4-8-17-29/h3,5-6,9-10,12-15,18-19,22,24,29,32H,4,7-8,11,16-17,20-21,23,25H2,1-2H3,(H,36,40)
InChIKeyRPWMAXUCYGZIIV-UHFFFAOYSA-N
MW640.25 g/mol
LogP5.98
Rot. Bonds14

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

4-(3-chloro-N-methylsulfonylanilino)-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methoxyphenyl)methyl]butanamide (PubChem CID 133212879) has the molecular formula C34H42ClN3O5S and a molecular weight of 640.25 g/mol. Its IUPAC name is 4-(3-chloro-N-methylsulfonylanilino)-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methoxyphenyl)methyl]butanamide.

Molecular Properties

Compound Name4-(3-chloro-N-methylsulfonylanilino)-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methoxyphenyl)methyl]butanamide
PubChem CID133212879
Molecular FormulaC34H42ClN3O5S
Molecular Weight640.25 g/mol
Exact Mass639.25
IUPAC Name4-(3-chloro-N-methylsulfonylanilino)-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methoxyphenyl)methyl]butanamide
SMILESCOc1cccc(CN(C(=O)CCCN(c2cccc(Cl)c2)S(C)(=O)=O)C(Cc2ccccc2)C(=O)NC2CCCCC2)c1
InChIInChI=1S/C34H42ClN3O5S/c1-43-31-19-9-14-27(22-31)25-37(33(39)20-11-21-38(44(2,41)42)30-18-10-15-28(35)24-30)32(23-26-12-5-3-6-13-26)34(40)36-29-16-7-4-8-17-29/h3,5-6,9-10,12-15,18-19,22,24,29,32H,4,7-8,11,16-17,20-21,23,25H2,1-2H3,(H,36,40)
InChIKeyRPWMAXUCYGZIIV-UHFFFAOYSA-N
XLogP5.98
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.25
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-methoxy-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide
CID 133212891
4-(4-chloro-N-methylsulfonylanilino)-N-[(2S)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methoxyphenyl)methyl]butanamide
CID 100547562
2-[4-(3-chloro-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132629307
N-[(3-chlorophenyl)methyl]-N-[(2S)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methoxy-N-methylsulfonylanilino)butanamide
CID 100503376
N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3,4-difluoro-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide
CID 125092957
N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide
CID 125100610
N-[(3-chlorophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-methyl-N-methylsulfonylanilino)butanamide
CID 125083521
4-(3-chloro-N-methylsulfonylanilino)-N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-methylphenyl)methyl]butanamide
CID 125104228
(2S)-N-cyclohexyl-2-[(3-methoxyphenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 100592882
N-[(3-chlorophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-ethoxy-N-methylsulfonylanilino)butanamide
CID 125084564
N-[(4-bromophenyl)methyl]-4-(3-chloro-N-methylsulfonylanilino)-N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 125105087
N-[(2R)-1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide
CID 125100618

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-N-methylsulfonylanilino)-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methoxyphenyl)methyl]butanamide?
The IUPAC name of 4-(3-chloro-N-methylsulfonylanilino)-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methoxyphenyl)methyl]butanamide (CID 133212879) is 4-(3-chloro-N-methylsulfonylanilino)-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methoxyphenyl)methyl]butanamide.
What is the SMILES notation for 4-(3-chloro-N-methylsulfonylanilino)-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methoxyphenyl)methyl]butanamide?
The canonical SMILES for 4-(3-chloro-N-methylsulfonylanilino)-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methoxyphenyl)methyl]butanamide is COc1cccc(CN(C(=O)CCCN(c2cccc(Cl)c2)S(C)(=O)=O)C(Cc2ccccc2)C(=O)NC2CCCCC2)c1.
What is the InChIKey of 4-(3-chloro-N-methylsulfonylanilino)-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methoxyphenyl)methyl]butanamide?
The InChIKey is RPWMAXUCYGZIIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42ClN3O5S/c1-43-31-19-9-14-27(22-31)25-37(33(39)20-11-21-38(44(2,41)42)30-18-10-15-28(35)24-30)32(23-26-12-5-3-6-13-26)34(40)36-29-16-7-4-8-17-29/h3,5-6,9-10,12-15,18-19,22,24,29,32H,4,7-8,11,16-17,20-21,23,25H2,1-2H3,(H,36,40).
What are the key properties of 4-(3-chloro-N-methylsulfonylanilino)-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methoxyphenyl)methyl]butanamide?
4-(3-chloro-N-methylsulfonylanilino)-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methoxyphenyl)methyl]butanamide has a molecular weight of 640.25 g/mol, XLogP of 5.98, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-N-methylsulfonylanilino)-N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methoxyphenyl)methyl]butanamide is sourced from PubChem (CID 133212879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).