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

C32H38ClN3O6S — CID 133171421

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

4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(2-chlorophenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide (PubChem CID 133171421) has the molecular formula C32H38ClN3O6S and a molecular weight of 628.19 g/mol. Its IUPAC name is 4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(2-chlorophenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide.

Molecular Properties

• Compound Name: 4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(2-chlorophenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
• PubChem CID: 133171421
• Molecular Formula: C32H38ClN3O6S
• Molecular Weight: 628.19 g/mol
• Exact Mass: 627.22
• IUPAC Name: 4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(2-chlorophenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
• SMILES: CC(C)CNC(=O)C(Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O
• InChI: InChI=1S/C32H38ClN3O6S/c1-23(2)20-34-32(38)28(18-24-10-5-4-6-11-24)35(21-25-12-7-8-13-27(25)33)31(37)14-9-17-36(43(3,39)40)26-15-16-29-30(19-26)42-22-41-29/h4-8,10-13,15-16,19,23,28H,9,14,17-18,20-22H2,1-3H3,(H,34,38)
• InChIKey: OMSYBKNQHPSFLM-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.19
LogP ≤ 5	5.03
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-[(2-chlorophenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide?

The IUPAC name of 4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(2-chlorophenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide (CID 133171421) is 4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(2-chlorophenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide.

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

The canonical SMILES for 4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(2-chlorophenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide is CC(C)CNC(=O)C(Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O.

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

The InChIKey is OMSYBKNQHPSFLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38ClN3O6S/c1-23(2)20-34-32(38)28(18-24-10-5-4-6-11-24)35(21-25-12-7-8-13-27(25)33)31(37)14-9-17-36(43(3,39)40)26-15-16-29-30(19-26)42-22-41-29/h4-8,10-13,15-16,19,23,28H,9,14,17-18,20-22H2,1-3H3,(H,34,38).

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

4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(2-chlorophenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide has a molecular weight of 628.19 g/mol, XLogP of 5.03, 14 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-[(2-chlorophenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide is sourced from PubChem (CID 133171421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).