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

C27H35Cl2N3O4S — CID 132629953

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

4-(3-chloro-N-methylsulfonylanilino)-N-[(2-chlorophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]butanamide (PubChem CID 132629953) has the molecular formula C27H35Cl2N3O4S and a molecular weight of 568.57 g/mol. Its IUPAC name is 4-(3-chloro-N-methylsulfonylanilino)-N-[(2-chlorophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]butanamide.

Molecular Properties

• Compound Name: 4-(3-chloro-N-methylsulfonylanilino)-N-[(2-chlorophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]butanamide
• PubChem CID: 132629953
• Molecular Formula: C27H35Cl2N3O4S
• Molecular Weight: 568.57 g/mol
• Exact Mass: 567.17
• IUPAC Name: 4-(3-chloro-N-methylsulfonylanilino)-N-[(2-chlorophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]butanamide
• SMILES: CC(C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)CCCN(c1cccc(Cl)c1)S(C)(=O)=O
• InChI: InChI=1S/C27H35Cl2N3O4S/c1-20(27(34)30-23-12-4-3-5-13-23)31(19-21-10-6-7-15-25(21)29)26(33)16-9-17-32(37(2,35)36)24-14-8-11-22(28)18-24/h6-8,10-11,14-15,18,20,23H,3-5,9,12-13,16-17,19H2,1-2H3,(H,30,34)
• InChIKey: SOIJINWEEFLWEI-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.57
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 4-(3-chloro-N-methylsulfonylanilino)-N-[(2-chlorophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]butanamide (CID 132629953) is 4-(3-chloro-N-methylsulfonylanilino)-N-[(2-chlorophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]butanamide.

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

The canonical SMILES for 4-(3-chloro-N-methylsulfonylanilino)-N-[(2-chlorophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]butanamide is CC(C(=O)NC1CCCCC1)N(Cc1ccccc1Cl)C(=O)CCCN(c1cccc(Cl)c1)S(C)(=O)=O.

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

The InChIKey is SOIJINWEEFLWEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35Cl2N3O4S/c1-20(27(34)30-23-12-4-3-5-13-23)31(19-21-10-6-7-15-25(21)29)26(33)16-9-17-32(37(2,35)36)24-14-8-11-22(28)18-24/h6-8,10-11,14-15,18,20,23H,3-5,9,12-13,16-17,19H2,1-2H3,(H,30,34).

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

4-(3-chloro-N-methylsulfonylanilino)-N-[(2-chlorophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]butanamide has a molecular weight of 568.57 g/mol, XLogP of 5.41, 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-[(2-chlorophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]butanamide is sourced from PubChem (CID 132629953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).