N-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-propylthiophene-2-sulfonamide

C36H43F2NO5S2 — CID 5047646

About N-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-propylthiophene-2-sulfonamide

N-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-propylthiophene-2-sulfonamide (PubChem CID 5047646) has the molecular formula C36H43F2NO5S2 and a molecular weight of 671.87 g/mol. Its IUPAC name is N-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-propylthiophene-2-sulfonamide.

Molecular Properties

• Compound Name: N-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-propylthiophene-2-sulfonamide
• PubChem CID: 5047646
• Molecular Formula: C36H43F2NO5S2
• Molecular Weight: 671.87 g/mol
• Exact Mass: 671.26
• IUPAC Name: N-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-propylthiophene-2-sulfonamide
• SMILES: CCCN(CC1(O)CCC2c3ccc(cc3C(=O)c3ccc(F)c(F)c3)CC(O)CCC(C)=CCCC21C)S(=O)(=O)c1cccs1
• InChI: InChI=1S/C36H43F2NO5S2/c1-4-18-39(46(43,44)33-8-6-19-45-33)23-36(42)17-15-30-28-13-10-25(20-27(40)12-9-24(2)7-5-16-35(30,36)3)21-29(28)34(41)26-11-14-31(37)32(38)22-26/h6-8,10-11,13-14,19,21-22,27,30,40,42H,4-5,9,12,15-18,20,23H2,1-3H3
• InChIKey: XSMXZVCTAQBPFC-UHFFFAOYSA-N
• XLogP: 7.40
• TPSA: 94.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.87
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-propylthiophene-2-sulfonamide?

The IUPAC name of N-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-propylthiophene-2-sulfonamide (CID 5047646) is N-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-propylthiophene-2-sulfonamide.

What is the SMILES notation for N-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-propylthiophene-2-sulfonamide?

The canonical SMILES for N-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-propylthiophene-2-sulfonamide is CCCN(CC1(O)CCC2c3ccc(cc3C(=O)c3ccc(F)c(F)c3)CC(O)CCC(C)=CCCC21C)S(=O)(=O)c1cccs1.

What is the InChIKey of N-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-propylthiophene-2-sulfonamide?

The InChIKey is XSMXZVCTAQBPFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43F2NO5S2/c1-4-18-39(46(43,44)33-8-6-19-45-33)23-36(42)17-15-30-28-13-10-25(20-27(40)12-9-24(2)7-5-16-35(30,36)3)21-29(28)34(41)26-11-14-31(37)32(38)22-26/h6-8,10-11,13-14,19,21-22,27,30,40,42H,4-5,9,12,15-18,20,23H2,1-3H3.

What are the key properties of N-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-propylthiophene-2-sulfonamide?

N-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-propylthiophene-2-sulfonamide has a molecular weight of 671.87 g/mol, XLogP of 7.40, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-propylthiophene-2-sulfonamide is sourced from PubChem (CID 5047646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).