N-[4-(3,3-dihydroxypropyl)phenyl]sulfonyl-4-methyl-N-[3-(2-methylphenyl)-2-oxochromen-6-yl]benzenesulfonamide

C32H29NO8S2 — CID 177149465

About N-[4-(3,3-dihydroxypropyl)phenyl]sulfonyl-4-methyl-N-[3-(2-methylphenyl)-2-oxochromen-6-yl]benzenesulfonamide

N-[4-(3,3-dihydroxypropyl)phenyl]sulfonyl-4-methyl-N-[3-(2-methylphenyl)-2-oxochromen-6-yl]benzenesulfonamide (PubChem CID 177149465) has the molecular formula C32H29NO8S2 and a molecular weight of 619.72 g/mol. Its IUPAC name is N-[4-(3,3-dihydroxypropyl)phenyl]sulfonyl-4-methyl-N-[3-(2-methylphenyl)-2-oxochromen-6-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: N-[4-(3,3-dihydroxypropyl)phenyl]sulfonyl-4-methyl-N-[3-(2-methylphenyl)-2-oxochromen-6-yl]benzenesulfonamide
• PubChem CID: 177149465
• Molecular Formula: C32H29NO8S2
• Molecular Weight: 619.72 g/mol
• Exact Mass: 619.13
• IUPAC Name: N-[4-(3,3-dihydroxypropyl)phenyl]sulfonyl-4-methyl-N-[3-(2-methylphenyl)-2-oxochromen-6-yl]benzenesulfonamide
• SMILES: Cc1ccc(S(=O)(=O)N(c2ccc3oc(=O)c(-c4ccccc4C)cc3c2)S(=O)(=O)c2ccc(CCC(O)O)cc2)cc1
• InChI: InChI=1S/C32H29NO8S2/c1-21-7-13-26(14-8-21)42(37,38)33(43(39,40)27-15-9-23(10-16-27)11-18-31(34)35)25-12-17-30-24(19-25)20-29(32(36)41-30)28-6-4-3-5-22(28)2/h3-10,12-17,19-20,31,34-35H,11,18H2,1-2H3
• InChIKey: OAEGEJCFWZYUPK-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 142.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.72
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-(3,3-dihydroxypropyl)phenyl]sulfonyl-4-methyl-N-[3-(2-methylphenyl)-2-oxochromen-6-yl]benzenesulfonamide?

The IUPAC name of N-[4-(3,3-dihydroxypropyl)phenyl]sulfonyl-4-methyl-N-[3-(2-methylphenyl)-2-oxochromen-6-yl]benzenesulfonamide (CID 177149465) is N-[4-(3,3-dihydroxypropyl)phenyl]sulfonyl-4-methyl-N-[3-(2-methylphenyl)-2-oxochromen-6-yl]benzenesulfonamide.

What is the SMILES notation for N-[4-(3,3-dihydroxypropyl)phenyl]sulfonyl-4-methyl-N-[3-(2-methylphenyl)-2-oxochromen-6-yl]benzenesulfonamide?

The canonical SMILES for N-[4-(3,3-dihydroxypropyl)phenyl]sulfonyl-4-methyl-N-[3-(2-methylphenyl)-2-oxochromen-6-yl]benzenesulfonamide is Cc1ccc(S(=O)(=O)N(c2ccc3oc(=O)c(-c4ccccc4C)cc3c2)S(=O)(=O)c2ccc(CCC(O)O)cc2)cc1.

What is the InChIKey of N-[4-(3,3-dihydroxypropyl)phenyl]sulfonyl-4-methyl-N-[3-(2-methylphenyl)-2-oxochromen-6-yl]benzenesulfonamide?

The InChIKey is OAEGEJCFWZYUPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29NO8S2/c1-21-7-13-26(14-8-21)42(37,38)33(43(39,40)27-15-9-23(10-16-27)11-18-31(34)35)25-12-17-30-24(19-25)20-29(32(36)41-30)28-6-4-3-5-22(28)2/h3-10,12-17,19-20,31,34-35H,11,18H2,1-2H3.

What are the key properties of N-[4-(3,3-dihydroxypropyl)phenyl]sulfonyl-4-methyl-N-[3-(2-methylphenyl)-2-oxochromen-6-yl]benzenesulfonamide?

N-[4-(3,3-dihydroxypropyl)phenyl]sulfonyl-4-methyl-N-[3-(2-methylphenyl)-2-oxochromen-6-yl]benzenesulfonamide has a molecular weight of 619.72 g/mol, XLogP of 4.90, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3,3-dihydroxypropyl)phenyl]sulfonyl-4-methyl-N-[3-(2-methylphenyl)-2-oxochromen-6-yl]benzenesulfonamide is sourced from PubChem (CID 177149465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).