4-methoxy-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]benzenesulfonamide;(E)-3-[1-[(4-methoxyphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid

C40H42N2O9S2 — CID 165045515

About 4-methoxy-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]benzenesulfonamide;(E)-3-[1-[(4-methoxyphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid

4-methoxy-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]benzenesulfonamide;(E)-3-[1-[(4-methoxyphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid (PubChem CID 165045515) has the molecular formula C40H42N2O9S2 and a molecular weight of 758.92 g/mol. Its IUPAC name is 4-methoxy-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]benzenesulfonamide;(E)-3-[1-[(4-methoxyphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid.

Molecular Properties

• Compound Name: 4-methoxy-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]benzenesulfonamide;(E)-3-[1-[(4-methoxyphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid
• PubChem CID: 165045515
• Molecular Formula: C40H42N2O9S2
• Molecular Weight: 758.92 g/mol
• Exact Mass: 758.23
• IUPAC Name: 4-methoxy-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]benzenesulfonamide;(E)-3-[1-[(4-methoxyphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid
• SMILES: CCC(=O)/C=C/c1ccc2c(c1)CCC2NS(=O)(=O)c1ccc(OC)cc1.COc1ccc(S(=O)(=O)NC2CCc3cc(/C=C/C(=O)O)ccc32)cc1
• InChI: InChI=1S/C21H23NO4S.C19H19NO5S/c1-3-17(23)7-4-15-5-12-20-16(14-15)6-13-21(20)22-27(24,25)19-10-8-18(26-2)9-11-19;1-25-15-5-7-16(8-6-15)26(23,24)20-18-10-4-14-12-13(2-9-17(14)18)3-11-19(21)22/h4-5,7-12,14,21-22H,3,6,13H2,1-2H3;2-3,5-9,11-12,18,20H,4,10H2,1H3,(H,21,22)/b7-4+;11-3+
• InChIKey: OVHGXECZVWVCQZ-ZRWJDRMMSA-N
• XLogP: 6.41
• TPSA: 165.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.92
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]benzenesulfonamide;(E)-3-[1-[(4-methoxyphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid?

The IUPAC name of 4-methoxy-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]benzenesulfonamide;(E)-3-[1-[(4-methoxyphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid (CID 165045515) is 4-methoxy-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]benzenesulfonamide;(E)-3-[1-[(4-methoxyphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid.

What is the SMILES notation for 4-methoxy-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]benzenesulfonamide;(E)-3-[1-[(4-methoxyphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid?

The canonical SMILES for 4-methoxy-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]benzenesulfonamide;(E)-3-[1-[(4-methoxyphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid is CCC(=O)/C=C/c1ccc2c(c1)CCC2NS(=O)(=O)c1ccc(OC)cc1.COc1ccc(S(=O)(=O)NC2CCc3cc(/C=C/C(=O)O)ccc32)cc1.

What is the InChIKey of 4-methoxy-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]benzenesulfonamide;(E)-3-[1-[(4-methoxyphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid?

The InChIKey is OVHGXECZVWVCQZ-ZRWJDRMMSA-N. The full InChI is InChI=1S/C21H23NO4S.C19H19NO5S/c1-3-17(23)7-4-15-5-12-20-16(14-15)6-13-21(20)22-27(24,25)19-10-8-18(26-2)9-11-19;1-25-15-5-7-16(8-6-15)26(23,24)20-18-10-4-14-12-13(2-9-17(14)18)3-11-19(21)22/h4-5,7-12,14,21-22H,3,6,13H2,1-2H3;2-3,5-9,11-12,18,20H,4,10H2,1H3,(H,21,22)/b7-4+;11-3+.

What are the key properties of 4-methoxy-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]benzenesulfonamide;(E)-3-[1-[(4-methoxyphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid?

4-methoxy-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]benzenesulfonamide;(E)-3-[1-[(4-methoxyphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid has a molecular weight of 758.92 g/mol, XLogP of 6.41, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methoxy-N-[5-[(E)-3-oxopent-1-enyl]-2,3-dihydro-1H-inden-1-yl]benzenesulfonamide;(E)-3-[1-[(4-methoxyphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoic acid is sourced from PubChem (CID 165045515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).