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

C44H55NO5S2 — CID 3590988

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

N-(1-adamantylmethyl)-N-[(17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl)methyl]thiophene-2-sulfonamide (PubChem CID 3590988) has the molecular formula C44H55NO5S2 and a molecular weight of 742.06 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-N-[(17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl)methyl]thiophene-2-sulfonamide.

Molecular Properties

• Compound Name: N-(1-adamantylmethyl)-N-[(17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl)methyl]thiophene-2-sulfonamide
• PubChem CID: 3590988
• Molecular Formula: C44H55NO5S2
• Molecular Weight: 742.06 g/mol
• Exact Mass: 741.35
• IUPAC Name: N-(1-adamantylmethyl)-N-[(17-benzoyl-5,13-dihydroxy-6,10-dimethyl-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(CC23CC4CC(CC(C4)C2)C3)S(=O)(=O)c2cccs2)c2ccc(cc2C(=O)c2ccccc2)CC(O)CC1
• InChI: InChI=1S/C44H55NO5S2/c1-30-8-6-17-42(2)39(37-15-13-31(23-36(46)14-12-30)24-38(37)41(47)35-9-4-3-5-10-35)16-18-44(42,48)29-45(52(49,50)40-11-7-19-51-40)28-43-25-32-20-33(26-43)22-34(21-32)27-43/h3-5,7-11,13,15,19,24,32-34,36,39,46,48H,6,12,14,16-18,20-23,25-29H2,1-2H3
• InChIKey: XOGPIAXRELYKNP-UHFFFAOYSA-N
• XLogP: 8.92
• 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	742.06
LogP ≤ 5	8.92
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-(1-adamantylmethyl)-N-[(17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl)methyl]thiophene-2-sulfonamide?

The IUPAC name of N-(1-adamantylmethyl)-N-[(17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl)methyl]thiophene-2-sulfonamide (CID 3590988) is N-(1-adamantylmethyl)-N-[(17-benzoyl-5,13-dihydroxy-6,10-dimethyl-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-(1-adamantylmethyl)-N-[(17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl)methyl]thiophene-2-sulfonamide?

The canonical SMILES for N-(1-adamantylmethyl)-N-[(17-benzoyl-5,13-dihydroxy-6,10-dimethyl-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(CC23CC4CC(CC(C4)C2)C3)S(=O)(=O)c2cccs2)c2ccc(cc2C(=O)c2ccccc2)CC(O)CC1.

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

The InChIKey is XOGPIAXRELYKNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H55NO5S2/c1-30-8-6-17-42(2)39(37-15-13-31(23-36(46)14-12-30)24-38(37)41(47)35-9-4-3-5-10-35)16-18-44(42,48)29-45(52(49,50)40-11-7-19-51-40)28-43-25-32-20-33(26-43)22-34(21-32)27-43/h3-5,7-11,13,15,19,24,32-34,36,39,46,48H,6,12,14,16-18,20-23,25-29H2,1-2H3.

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

N-(1-adamantylmethyl)-N-[(17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl)methyl]thiophene-2-sulfonamide has a molecular weight of 742.06 g/mol, XLogP of 8.92, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-adamantylmethyl)-N-[(17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl)methyl]thiophene-2-sulfonamide is sourced from PubChem (CID 3590988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).