N-[4-(2-tert-butylphenyl)sulfonylphenyl]-3-hydroxy-2,4-dimethoxy-5-[(2-propan-2-ylphenyl)methyl]benzamide

C35H39NO6S — CID 143192321

About N-[4-(2-tert-butylphenyl)sulfonylphenyl]-3-hydroxy-2,4-dimethoxy-5-[(2-propan-2-ylphenyl)methyl]benzamide

N-[4-(2-tert-butylphenyl)sulfonylphenyl]-3-hydroxy-2,4-dimethoxy-5-[(2-propan-2-ylphenyl)methyl]benzamide (PubChem CID 143192321) has the molecular formula C35H39NO6S and a molecular weight of 601.77 g/mol. Its IUPAC name is N-[4-(2-tert-butylphenyl)sulfonylphenyl]-3-hydroxy-2,4-dimethoxy-5-[(2-propan-2-ylphenyl)methyl]benzamide.

Molecular Properties

• Compound Name: N-[4-(2-tert-butylphenyl)sulfonylphenyl]-3-hydroxy-2,4-dimethoxy-5-[(2-propan-2-ylphenyl)methyl]benzamide
• PubChem CID: 143192321
• Molecular Formula: C35H39NO6S
• Molecular Weight: 601.77 g/mol
• Exact Mass: 601.25
• IUPAC Name: N-[4-(2-tert-butylphenyl)sulfonylphenyl]-3-hydroxy-2,4-dimethoxy-5-[(2-propan-2-ylphenyl)methyl]benzamide
• SMILES: COc1c(Cc2ccccc2C(C)C)cc(C(=O)Nc2ccc(S(=O)(=O)c3ccccc3C(C)(C)C)cc2)c(OC)c1O
• InChI: InChI=1S/C35H39NO6S/c1-22(2)27-13-9-8-12-23(27)20-24-21-28(33(42-7)31(37)32(24)41-6)34(38)36-25-16-18-26(19-17-25)43(39,40)30-15-11-10-14-29(30)35(3,4)5/h8-19,21-22,37H,20H2,1-7H3,(H,36,38)
• InChIKey: YQNMPMZHRDDZFL-UHFFFAOYSA-N
• XLogP: 7.51
• TPSA: 101.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.77
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-tert-butylphenyl)sulfonylphenyl]-3-hydroxy-2,4-dimethoxy-5-[(2-propan-2-ylphenyl)methyl]benzamide?

The IUPAC name of N-[4-(2-tert-butylphenyl)sulfonylphenyl]-3-hydroxy-2,4-dimethoxy-5-[(2-propan-2-ylphenyl)methyl]benzamide (CID 143192321) is N-[4-(2-tert-butylphenyl)sulfonylphenyl]-3-hydroxy-2,4-dimethoxy-5-[(2-propan-2-ylphenyl)methyl]benzamide.

What is the SMILES notation for N-[4-(2-tert-butylphenyl)sulfonylphenyl]-3-hydroxy-2,4-dimethoxy-5-[(2-propan-2-ylphenyl)methyl]benzamide?

The canonical SMILES for N-[4-(2-tert-butylphenyl)sulfonylphenyl]-3-hydroxy-2,4-dimethoxy-5-[(2-propan-2-ylphenyl)methyl]benzamide is COc1c(Cc2ccccc2C(C)C)cc(C(=O)Nc2ccc(S(=O)(=O)c3ccccc3C(C)(C)C)cc2)c(OC)c1O.

What is the InChIKey of N-[4-(2-tert-butylphenyl)sulfonylphenyl]-3-hydroxy-2,4-dimethoxy-5-[(2-propan-2-ylphenyl)methyl]benzamide?

The InChIKey is YQNMPMZHRDDZFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39NO6S/c1-22(2)27-13-9-8-12-23(27)20-24-21-28(33(42-7)31(37)32(24)41-6)34(38)36-25-16-18-26(19-17-25)43(39,40)30-15-11-10-14-29(30)35(3,4)5/h8-19,21-22,37H,20H2,1-7H3,(H,36,38).

What are the key properties of N-[4-(2-tert-butylphenyl)sulfonylphenyl]-3-hydroxy-2,4-dimethoxy-5-[(2-propan-2-ylphenyl)methyl]benzamide?

N-[4-(2-tert-butylphenyl)sulfonylphenyl]-3-hydroxy-2,4-dimethoxy-5-[(2-propan-2-ylphenyl)methyl]benzamide has a molecular weight of 601.77 g/mol, XLogP of 7.51, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(2-tert-butylphenyl)sulfonylphenyl]-3-hydroxy-2,4-dimethoxy-5-[(2-propan-2-ylphenyl)methyl]benzamide is sourced from PubChem (CID 143192321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).