N-[4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[(2-chloroacetyl)amino]-3-methylsulfonylpropanamide

C27H36ClN3O9S2 — CID 21335439

About N-[4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[(2-chloroacetyl)amino]-3-methylsulfonylpropanamide

N-[4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[(2-chloroacetyl)amino]-3-methylsulfonylpropanamide (PubChem CID 21335439) has the molecular formula C27H36ClN3O9S2 and a molecular weight of 646.18 g/mol. Its IUPAC name is N-[4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[(2-chloroacetyl)amino]-3-methylsulfonylpropanamide.

Molecular Properties

• Compound Name: N-[4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[(2-chloroacetyl)amino]-3-methylsulfonylpropanamide
• PubChem CID: 21335439
• Molecular Formula: C27H36ClN3O9S2
• Molecular Weight: 646.18 g/mol
• Exact Mass: 645.16
• IUPAC Name: N-[4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[(2-chloroacetyl)amino]-3-methylsulfonylpropanamide
• SMILES: CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)C(CS(C)(=O)=O)NC(=O)CCl)S(=O)(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C27H36ClN3O9S2/c1-18(2)14-31(42(37,38)20-9-10-24-25(12-20)40-17-39-24)15-23(32)21(11-19-7-5-4-6-8-19)30-27(34)22(16-41(3,35)36)29-26(33)13-28/h4-10,12,18,21-23,32H,11,13-17H2,1-3H3,(H,29,33)(H,30,34)
• InChIKey: NSLQTMUZZKUTDV-UHFFFAOYSA-N
• XLogP: 0.92
• TPSA: 168.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	646.18
LogP ≤ 5	0.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[(2-chloroacetyl)amino]-3-methylsulfonylpropanamide?

The IUPAC name of N-[4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[(2-chloroacetyl)amino]-3-methylsulfonylpropanamide (CID 21335439) is N-[4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[(2-chloroacetyl)amino]-3-methylsulfonylpropanamide.

What is the SMILES notation for N-[4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[(2-chloroacetyl)amino]-3-methylsulfonylpropanamide?

The canonical SMILES for N-[4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[(2-chloroacetyl)amino]-3-methylsulfonylpropanamide is CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)C(CS(C)(=O)=O)NC(=O)CCl)S(=O)(=O)c1ccc2c(c1)OCO2.

What is the InChIKey of N-[4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[(2-chloroacetyl)amino]-3-methylsulfonylpropanamide?

The InChIKey is NSLQTMUZZKUTDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36ClN3O9S2/c1-18(2)14-31(42(37,38)20-9-10-24-25(12-20)40-17-39-24)15-23(32)21(11-19-7-5-4-6-8-19)30-27(34)22(16-41(3,35)36)29-26(33)13-28/h4-10,12,18,21-23,32H,11,13-17H2,1-3H3,(H,29,33)(H,30,34).

What are the key properties of N-[4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[(2-chloroacetyl)amino]-3-methylsulfonylpropanamide?

N-[4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[(2-chloroacetyl)amino]-3-methylsulfonylpropanamide has a molecular weight of 646.18 g/mol, XLogP of 0.92, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[(2-chloroacetyl)amino]-3-methylsulfonylpropanamide is sourced from PubChem (CID 21335439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).