4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(4-chlorophenyl)methyl]-N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]butanamide

C33H38ClN3O6S — CID 133248398

About 4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(4-chlorophenyl)methyl]-N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]butanamide

4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(4-chlorophenyl)methyl]-N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]butanamide (PubChem CID 133248398) has the molecular formula C33H38ClN3O6S and a molecular weight of 640.20 g/mol. Its IUPAC name is 4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(4-chlorophenyl)methyl]-N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]butanamide.

Molecular Properties

• Compound Name: 4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(4-chlorophenyl)methyl]-N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
• PubChem CID: 133248398
• Molecular Formula: C33H38ClN3O6S
• Molecular Weight: 640.20 g/mol
• Exact Mass: 639.22
• IUPAC Name: 4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(4-chlorophenyl)methyl]-N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
• SMILES: CS(=O)(=O)N(CCCC(=O)N(Cc1ccc(Cl)cc1)C(Cc1ccccc1)C(=O)NC1CCCC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C33H38ClN3O6S/c1-44(40,41)37(28-17-18-30-31(21-28)43-23-42-30)19-7-12-32(38)36(22-25-13-15-26(34)16-14-25)29(20-24-8-3-2-4-9-24)33(39)35-27-10-5-6-11-27/h2-4,8-9,13-18,21,27,29H,5-7,10-12,19-20,22-23H2,1H3,(H,35,39)
• InChIKey: LARJZZLFQAEHPC-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.20
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(4-chlorophenyl)methyl]-N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]butanamide?

The IUPAC name of 4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(4-chlorophenyl)methyl]-N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]butanamide (CID 133248398) is 4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(4-chlorophenyl)methyl]-N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]butanamide.

What is the SMILES notation for 4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(4-chlorophenyl)methyl]-N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]butanamide?

The canonical SMILES for 4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(4-chlorophenyl)methyl]-N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]butanamide is CS(=O)(=O)N(CCCC(=O)N(Cc1ccc(Cl)cc1)C(Cc1ccccc1)C(=O)NC1CCCC1)c1ccc2c(c1)OCO2.

What is the InChIKey of 4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(4-chlorophenyl)methyl]-N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]butanamide?

The InChIKey is LARJZZLFQAEHPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38ClN3O6S/c1-44(40,41)37(28-17-18-30-31(21-28)43-23-42-30)19-7-12-32(38)36(22-25-13-15-26(34)16-14-25)29(20-24-8-3-2-4-9-24)33(39)35-27-10-5-6-11-27/h2-4,8-9,13-18,21,27,29H,5-7,10-12,19-20,22-23H2,1H3,(H,35,39).

What are the key properties of 4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(4-chlorophenyl)methyl]-N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]butanamide?

4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(4-chlorophenyl)methyl]-N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]butanamide has a molecular weight of 640.20 g/mol, XLogP of 5.31, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(4-chlorophenyl)methyl]-N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]butanamide is sourced from PubChem (CID 133248398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).