N-(1-adamantylmethyl)-N-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]thiophene-2-sulfonamide

C44H53F2NO5S2 — CID 3331092

About N-(1-adamantylmethyl)-N-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]thiophene-2-sulfonamide

N-(1-adamantylmethyl)-N-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]thiophene-2-sulfonamide (PubChem CID 3331092) has the molecular formula C44H53F2NO5S2 and a molecular weight of 778.04 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-N-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]thiophene-2-sulfonamide.

Molecular Properties

• Compound Name: N-(1-adamantylmethyl)-N-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]thiophene-2-sulfonamide
• PubChem CID: 3331092
• Molecular Formula: C44H53F2NO5S2
• Molecular Weight: 778.04 g/mol
• Exact Mass: 777.33
• IUPAC Name: N-(1-adamantylmethyl)-N-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]thiophene-2-sulfonamide
• SMILES: CC12CCC(O)CC13C=CC1(C(C(=O)c4ccc(F)c(F)c4)=C3)C2CCC2(C)C1CCC2(O)CN(CC12CC3CC(CC(C3)C1)C2)S(=O)(=O)c1cccs1
• InChI: InChI=1S/C44H53F2NO5S2/c1-39-10-7-31(48)23-42(39)13-14-44(32(24-42)38(49)30-5-6-33(45)34(46)19-30)35(39)8-11-40(2)36(44)9-12-43(40,50)26-47(54(51,52)37-4-3-15-53-37)25-41-20-27-16-28(21-41)18-29(17-27)22-41/h3-6,13-15,19,24,27-29,31,35-36,48,50H,7-12,16-18,20-23,25-26H2,1-2H3
• InChIKey: FSYVCWRUZGQZTF-UHFFFAOYSA-N
• XLogP: 8.71
• TPSA: 94.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.04
LogP ≤ 5	8.71
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-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]thiophene-2-sulfonamide?

The IUPAC name of N-(1-adamantylmethyl)-N-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]thiophene-2-sulfonamide (CID 3331092) is N-(1-adamantylmethyl)-N-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]thiophene-2-sulfonamide.

What is the SMILES notation for N-(1-adamantylmethyl)-N-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]thiophene-2-sulfonamide?

The canonical SMILES for N-(1-adamantylmethyl)-N-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]thiophene-2-sulfonamide is CC12CCC(O)CC13C=CC1(C(C(=O)c4ccc(F)c(F)c4)=C3)C2CCC2(C)C1CCC2(O)CN(CC12CC3CC(CC(C3)C1)C2)S(=O)(=O)c1cccs1.

What is the InChIKey of N-(1-adamantylmethyl)-N-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]thiophene-2-sulfonamide?

The InChIKey is FSYVCWRUZGQZTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H53F2NO5S2/c1-39-10-7-31(48)23-42(39)13-14-44(32(24-42)38(49)30-5-6-33(45)34(46)19-30)35(39)8-11-40(2)36(44)9-12-43(40,50)26-47(54(51,52)37-4-3-15-53-37)25-41-20-27-16-28(21-41)18-29(17-27)22-41/h3-6,13-15,19,24,27-29,31,35-36,48,50H,7-12,16-18,20-23,25-26H2,1-2H3.

What are the key properties of N-(1-adamantylmethyl)-N-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]thiophene-2-sulfonamide?

N-(1-adamantylmethyl)-N-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]thiophene-2-sulfonamide has a molecular weight of 778.04 g/mol, XLogP of 8.71, 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-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]thiophene-2-sulfonamide is sourced from PubChem (CID 3331092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).