N-benzyl-2-[(4-tert-butylphenyl)sulfonyl-(2-methylpropyl)amino]-N-[(5-methylfuran-2-yl)methyl]acetamide

C29H38N2O4S — CID 42773248

About N-benzyl-2-[(4-tert-butylphenyl)sulfonyl-(2-methylpropyl)amino]-N-[(5-methylfuran-2-yl)methyl]acetamide

N-benzyl-2-[(4-tert-butylphenyl)sulfonyl-(2-methylpropyl)amino]-N-[(5-methylfuran-2-yl)methyl]acetamide (PubChem CID 42773248) has the molecular formula C29H38N2O4S and a molecular weight of 510.70 g/mol. Its IUPAC name is N-benzyl-2-[(4-tert-butylphenyl)sulfonyl-(2-methylpropyl)amino]-N-[(5-methylfuran-2-yl)methyl]acetamide.

Molecular Properties

• Compound Name: N-benzyl-2-[(4-tert-butylphenyl)sulfonyl-(2-methylpropyl)amino]-N-[(5-methylfuran-2-yl)methyl]acetamide
• PubChem CID: 42773248
• Molecular Formula: C29H38N2O4S
• Molecular Weight: 510.70 g/mol
• Exact Mass: 510.26
• IUPAC Name: N-benzyl-2-[(4-tert-butylphenyl)sulfonyl-(2-methylpropyl)amino]-N-[(5-methylfuran-2-yl)methyl]acetamide
• SMILES: Cc1ccc(CN(Cc2ccccc2)C(=O)CN(CC(C)C)S(=O)(=O)c2ccc(C(C)(C)C)cc2)o1
• InChI: InChI=1S/C29H38N2O4S/c1-22(2)18-31(36(33,34)27-16-13-25(14-17-27)29(4,5)6)21-28(32)30(19-24-10-8-7-9-11-24)20-26-15-12-23(3)35-26/h7-17,22H,18-21H2,1-6H3
• InChIKey: BQBQCSDRCANHDV-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 70.83 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.70
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(4-tert-butylphenyl)sulfonyl-(2-methylpropyl)amino]-N-[(5-methylfuran-2-yl)methyl]acetamide?

The IUPAC name of N-benzyl-2-[(4-tert-butylphenyl)sulfonyl-(2-methylpropyl)amino]-N-[(5-methylfuran-2-yl)methyl]acetamide (CID 42773248) is N-benzyl-2-[(4-tert-butylphenyl)sulfonyl-(2-methylpropyl)amino]-N-[(5-methylfuran-2-yl)methyl]acetamide.

What is the SMILES notation for N-benzyl-2-[(4-tert-butylphenyl)sulfonyl-(2-methylpropyl)amino]-N-[(5-methylfuran-2-yl)methyl]acetamide?

The canonical SMILES for N-benzyl-2-[(4-tert-butylphenyl)sulfonyl-(2-methylpropyl)amino]-N-[(5-methylfuran-2-yl)methyl]acetamide is Cc1ccc(CN(Cc2ccccc2)C(=O)CN(CC(C)C)S(=O)(=O)c2ccc(C(C)(C)C)cc2)o1.

What is the InChIKey of N-benzyl-2-[(4-tert-butylphenyl)sulfonyl-(2-methylpropyl)amino]-N-[(5-methylfuran-2-yl)methyl]acetamide?

The InChIKey is BQBQCSDRCANHDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N2O4S/c1-22(2)18-31(36(33,34)27-16-13-25(14-17-27)29(4,5)6)21-28(32)30(19-24-10-8-7-9-11-24)20-26-15-12-23(3)35-26/h7-17,22H,18-21H2,1-6H3.

What are the key properties of N-benzyl-2-[(4-tert-butylphenyl)sulfonyl-(2-methylpropyl)amino]-N-[(5-methylfuran-2-yl)methyl]acetamide?

N-benzyl-2-[(4-tert-butylphenyl)sulfonyl-(2-methylpropyl)amino]-N-[(5-methylfuran-2-yl)methyl]acetamide has a molecular weight of 510.70 g/mol, XLogP of 5.76, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-[(4-tert-butylphenyl)sulfonyl-(2-methylpropyl)amino]-N-[(5-methylfuran-2-yl)methyl]acetamide is sourced from PubChem (CID 42773248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).