N-benzyl-N-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]thiophene-2-sulfonamide

C41H44F3NO5S2 — CID 4549808

About N-benzyl-N-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]thiophene-2-sulfonamide

N-benzyl-N-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]thiophene-2-sulfonamide (PubChem CID 4549808) has the molecular formula C41H44F3NO5S2 and a molecular weight of 751.93 g/mol. Its IUPAC name is N-benzyl-N-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]thiophene-2-sulfonamide.

Molecular Properties

• Compound Name: N-benzyl-N-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]thiophene-2-sulfonamide
• PubChem CID: 4549808
• Molecular Formula: C41H44F3NO5S2
• Molecular Weight: 751.93 g/mol
• Exact Mass: 751.26
• IUPAC Name: N-benzyl-N-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]thiophene-2-sulfonamide
• SMILES: CC1=CCCC2(C)C(CCC2(O)CN(Cc2ccccc2)S(=O)(=O)c2cccs2)c2ccc(cc2C(=O)c2cccc(C(F)(F)F)c2)CC(O)CC1
• InChI: InChI=1S/C41H44F3NO5S2/c1-28-9-7-20-39(2)36(19-21-40(39,48)27-45(26-29-10-4-3-5-11-29)52(49,50)37-14-8-22-51-37)34-18-16-30(23-33(46)17-15-28)24-35(34)38(47)31-12-6-13-32(25-31)41(42,43)44/h3-6,8-14,16,18,22,24-25,33,36,46,48H,7,15,17,19-21,23,26-27H2,1-2H3
• InChIKey: GCSDNKILYBGGIG-UHFFFAOYSA-N
• XLogP: 8.93
• TPSA: 94.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.93
LogP ≤ 5	8.93
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-benzyl-N-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]thiophene-2-sulfonamide?

The IUPAC name of N-benzyl-N-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]thiophene-2-sulfonamide (CID 4549808) is N-benzyl-N-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]thiophene-2-sulfonamide.

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

The canonical SMILES for N-benzyl-N-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]thiophene-2-sulfonamide is CC1=CCCC2(C)C(CCC2(O)CN(Cc2ccccc2)S(=O)(=O)c2cccs2)c2ccc(cc2C(=O)c2cccc(C(F)(F)F)c2)CC(O)CC1.

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

The InChIKey is GCSDNKILYBGGIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H44F3NO5S2/c1-28-9-7-20-39(2)36(19-21-40(39,48)27-45(26-29-10-4-3-5-11-29)52(49,50)37-14-8-22-51-37)34-18-16-30(23-33(46)17-15-28)24-35(34)38(47)31-12-6-13-32(25-31)41(42,43)44/h3-6,8-14,16,18,22,24-25,33,36,46,48H,7,15,17,19-21,23,26-27H2,1-2H3.

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

N-benzyl-N-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]thiophene-2-sulfonamide has a molecular weight of 751.93 g/mol, XLogP of 8.93, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-N-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]thiophene-2-sulfonamide is sourced from PubChem (CID 4549808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).