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

C29H40ClN3O6S — CID 132634512

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

4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(4-methoxyphenyl)methyl]butanamide (PubChem CID 132634512) has the molecular formula C29H40ClN3O6S and a molecular weight of 594.17 g/mol. Its IUPAC name is 4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(4-methoxyphenyl)methyl]butanamide.

Molecular Properties

• Compound Name: 4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(4-methoxyphenyl)methyl]butanamide
• PubChem CID: 132634512
• Molecular Formula: C29H40ClN3O6S
• Molecular Weight: 594.17 g/mol
• Exact Mass: 593.23
• IUPAC Name: 4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(4-methoxyphenyl)methyl]butanamide
• SMILES: COc1ccc(CN(C(=O)CCCN(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)C(C)C(=O)NC2CCCCC2)cc1
• InChI: InChI=1S/C29H40ClN3O6S/c1-21(29(35)31-23-9-6-5-7-10-23)32(20-22-12-15-25(38-2)16-13-22)28(34)11-8-18-33(40(4,36)37)24-14-17-27(39-3)26(30)19-24/h12-17,19,21,23H,5-11,18,20H2,1-4H3,(H,31,35)
• InChIKey: PNOJZKYLAXHALT-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.17
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(4-methoxyphenyl)methyl]butanamide?

The IUPAC name of 4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(4-methoxyphenyl)methyl]butanamide (CID 132634512) is 4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(4-methoxyphenyl)methyl]butanamide.

What is the SMILES notation for 4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(4-methoxyphenyl)methyl]butanamide?

The canonical SMILES for 4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(4-methoxyphenyl)methyl]butanamide is COc1ccc(CN(C(=O)CCCN(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)C(C)C(=O)NC2CCCCC2)cc1.

What is the InChIKey of 4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(4-methoxyphenyl)methyl]butanamide?

The InChIKey is PNOJZKYLAXHALT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40ClN3O6S/c1-21(29(35)31-23-9-6-5-7-10-23)32(20-22-12-15-25(38-2)16-13-22)28(34)11-8-18-33(40(4,36)37)24-14-17-27(39-3)26(30)19-24/h12-17,19,21,23H,5-11,18,20H2,1-4H3,(H,31,35).

What are the key properties of 4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(4-methoxyphenyl)methyl]butanamide?

4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(4-methoxyphenyl)methyl]butanamide has a molecular weight of 594.17 g/mol, XLogP of 4.77, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(4-methoxyphenyl)methyl]butanamide is sourced from PubChem (CID 132634512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).