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

C27H38ClN3O4S — CID 132735166

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

N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide (PubChem CID 132735166) has the molecular formula C27H38ClN3O4S and a molecular weight of 536.14 g/mol. Its IUPAC name is N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide.

Molecular Properties

• Compound Name: N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide
• PubChem CID: 132735166
• Molecular Formula: C27H38ClN3O4S
• Molecular Weight: 536.14 g/mol
• Exact Mass: 535.23
• IUPAC Name: N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide
• SMILES: CCC(C)NC(=O)C(C)N(Cc1ccc(C)cc1)C(=O)CCCN(c1cccc(Cl)c1C)S(C)(=O)=O
• InChI: InChI=1S/C27H38ClN3O4S/c1-7-20(3)29-27(33)22(5)30(18-23-15-13-19(2)14-16-23)26(32)12-9-17-31(36(6,34)35)25-11-8-10-24(28)21(25)4/h8,10-11,13-16,20,22H,7,9,12,17-18H2,1-6H3,(H,29,33)
• InChIKey: DZLMFQGBNHWYGZ-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.14
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide (CID 132735166) is N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide.

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

The canonical SMILES for N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide is CCC(C)NC(=O)C(C)N(Cc1ccc(C)cc1)C(=O)CCCN(c1cccc(Cl)c1C)S(C)(=O)=O.

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

The InChIKey is DZLMFQGBNHWYGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38ClN3O4S/c1-7-20(3)29-27(33)22(5)30(18-23-15-13-19(2)14-16-23)26(32)12-9-17-31(36(6,34)35)25-11-8-10-24(28)21(25)4/h8,10-11,13-16,20,22H,7,9,12,17-18H2,1-6H3,(H,29,33).

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

N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide has a molecular weight of 536.14 g/mol, XLogP of 4.84, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide is sourced from PubChem (CID 132735166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).