4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]butanamide

C32H37Cl2N3O6S — CID 133260201

About 4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]butanamide

4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]butanamide (PubChem CID 133260201) has the molecular formula C32H37Cl2N3O6S and a molecular weight of 662.64 g/mol. Its IUPAC name is 4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]butanamide.

Molecular Properties

• Compound Name: 4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]butanamide
• PubChem CID: 133260201
• Molecular Formula: C32H37Cl2N3O6S
• Molecular Weight: 662.64 g/mol
• Exact Mass: 661.18
• IUPAC Name: 4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]butanamide
• SMILES: CCC(C)NC(=O)C(Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O
• InChI: InChI=1S/C32H37Cl2N3O6S/c1-4-22(2)35-32(39)28(18-23-10-6-5-7-11-23)36(20-25-26(33)12-8-13-27(25)34)31(38)14-9-17-37(44(3,40)41)24-15-16-29-30(19-24)43-21-42-29/h5-8,10-13,15-16,19,22,28H,4,9,14,17-18,20-21H2,1-3H3,(H,35,39)
• InChIKey: PRELGQDTRZAWHH-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.64
LogP ≤ 5	5.82
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-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]butanamide?

The IUPAC name of 4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]butanamide (CID 133260201) is 4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]butanamide.

What is the SMILES notation for 4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]butanamide?

The canonical SMILES for 4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]butanamide is CCC(C)NC(=O)C(Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O.

What is the InChIKey of 4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]butanamide?

The InChIKey is PRELGQDTRZAWHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37Cl2N3O6S/c1-4-22(2)35-32(39)28(18-23-10-6-5-7-11-23)36(20-25-26(33)12-8-13-27(25)34)31(38)14-9-17-37(44(3,40)41)24-15-16-29-30(19-24)43-21-42-29/h5-8,10-13,15-16,19,22,28H,4,9,14,17-18,20-21H2,1-3H3,(H,35,39).

What are the key properties of 4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]butanamide?

4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]butanamide has a molecular weight of 662.64 g/mol, XLogP of 5.82, 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-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]butanamide is sourced from PubChem (CID 133260201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).