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

C27H35ClFN3O4S — CID 100558701

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

4-(3-chloro-N-methylsulfonylanilino)-N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(2-fluorophenyl)methyl]butanamide (PubChem CID 100558701) has the molecular formula C27H35ClFN3O4S and a molecular weight of 552.11 g/mol. Its IUPAC name is 4-(3-chloro-N-methylsulfonylanilino)-N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(2-fluorophenyl)methyl]butanamide.

Molecular Properties

• Compound Name: 4-(3-chloro-N-methylsulfonylanilino)-N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(2-fluorophenyl)methyl]butanamide
• PubChem CID: 100558701
• Molecular Formula: C27H35ClFN3O4S
• Molecular Weight: 552.11 g/mol
• Exact Mass: 551.20
• IUPAC Name: 4-(3-chloro-N-methylsulfonylanilino)-N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(2-fluorophenyl)methyl]butanamide
• SMILES: C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1F)C(=O)CCCN(c1cccc(Cl)c1)S(C)(=O)=O
• InChI: InChI=1S/C27H35ClFN3O4S/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)/t20-/m0/s1
• InChIKey: UJRCFVYVMHGXCK-FQEVSTJZSA-N
• XLogP: 4.89
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.11
LogP ≤ 5	4.89
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-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(2-fluorophenyl)methyl]butanamide?

The IUPAC name of 4-(3-chloro-N-methylsulfonylanilino)-N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(2-fluorophenyl)methyl]butanamide (CID 100558701) is 4-(3-chloro-N-methylsulfonylanilino)-N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(2-fluorophenyl)methyl]butanamide.

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

The canonical SMILES for 4-(3-chloro-N-methylsulfonylanilino)-N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(2-fluorophenyl)methyl]butanamide is C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1F)C(=O)CCCN(c1cccc(Cl)c1)S(C)(=O)=O.

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

The InChIKey is UJRCFVYVMHGXCK-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H35ClFN3O4S/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)/t20-/m0/s1.

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

4-(3-chloro-N-methylsulfonylanilino)-N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(2-fluorophenyl)methyl]butanamide has a molecular weight of 552.11 g/mol, XLogP of 4.89, 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-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(2-fluorophenyl)methyl]butanamide is sourced from PubChem (CID 100558701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).