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

C34H37NO5S — CID 155394666

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

N-[4-(2-tert-butylphenyl)sulfonylphenyl]-2,4-dihydroxy-3-methyl-5-[(2-propan-2-ylphenyl)methyl]benzamide (PubChem CID 155394666) has the molecular formula C34H37NO5S and a molecular weight of 571.74 g/mol. Its IUPAC name is N-[4-(2-tert-butylphenyl)sulfonylphenyl]-2,4-dihydroxy-3-methyl-5-[(2-propan-2-ylphenyl)methyl]benzamide.

Molecular Properties

• Compound Name: N-[4-(2-tert-butylphenyl)sulfonylphenyl]-2,4-dihydroxy-3-methyl-5-[(2-propan-2-ylphenyl)methyl]benzamide
• PubChem CID: 155394666
• Molecular Formula: C34H37NO5S
• Molecular Weight: 571.74 g/mol
• Exact Mass: 571.24
• IUPAC Name: N-[4-(2-tert-butylphenyl)sulfonylphenyl]-2,4-dihydroxy-3-methyl-5-[(2-propan-2-ylphenyl)methyl]benzamide
• SMILES: Cc1c(O)c(Cc2ccccc2C(C)C)cc(C(=O)Nc2ccc(S(=O)(=O)c3ccccc3C(C)(C)C)cc2)c1O
• InChI: InChI=1S/C34H37NO5S/c1-21(2)27-12-8-7-11-23(27)19-24-20-28(32(37)22(3)31(24)36)33(38)35-25-15-17-26(18-16-25)41(39,40)30-14-10-9-13-29(30)34(4,5)6/h7-18,20-21,36-37H,19H2,1-6H3,(H,35,38)
• InChIKey: AZEHMXWHLYCQCQ-UHFFFAOYSA-N
• XLogP: 7.50
• TPSA: 103.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.74
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[4-(2-tert-butylphenyl)sulfonylphenyl]-2,4-dihydroxy-3-methyl-5-[(2-propan-2-ylphenyl)methyl]benzamide (CID 155394666) is N-[4-(2-tert-butylphenyl)sulfonylphenyl]-2,4-dihydroxy-3-methyl-5-[(2-propan-2-ylphenyl)methyl]benzamide.

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

The canonical SMILES for N-[4-(2-tert-butylphenyl)sulfonylphenyl]-2,4-dihydroxy-3-methyl-5-[(2-propan-2-ylphenyl)methyl]benzamide is Cc1c(O)c(Cc2ccccc2C(C)C)cc(C(=O)Nc2ccc(S(=O)(=O)c3ccccc3C(C)(C)C)cc2)c1O.

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

The InChIKey is AZEHMXWHLYCQCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37NO5S/c1-21(2)27-12-8-7-11-23(27)19-24-20-28(32(37)22(3)31(24)36)33(38)35-25-15-17-26(18-16-25)41(39,40)30-14-10-9-13-29(30)34(4,5)6/h7-18,20-21,36-37H,19H2,1-6H3,(H,35,38).

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

N-[4-(2-tert-butylphenyl)sulfonylphenyl]-2,4-dihydroxy-3-methyl-5-[(2-propan-2-ylphenyl)methyl]benzamide has a molecular weight of 571.74 g/mol, XLogP of 7.50, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(2-tert-butylphenyl)sulfonylphenyl]-2,4-dihydroxy-3-methyl-5-[(2-propan-2-ylphenyl)methyl]benzamide is sourced from PubChem (CID 155394666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).