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

C49H55ClF3NO6S2 — CID 3604308

About N-(1-adamantylmethyl)-N-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-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-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-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 3604308) has the molecular formula C49H55ClF3NO6S2 and a molecular weight of 910.56 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-N-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-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-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-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: 3604308
• Molecular Formula: C49H55ClF3NO6S2
• Molecular Weight: 910.56 g/mol
• Exact Mass: 909.31
• IUPAC Name: N-(1-adamantylmethyl)-N-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-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)c2ccc(-c3cc(C(F)(F)F)ccc3Cl)o2)CC(O)CC1
• InChI: InChI=1S/C49H55ClF3NO6S2/c1-30-5-3-16-46(2)40(15-17-48(46,57)29-54(62(58,59)44-6-4-18-61-44)28-47-25-32-19-33(26-47)21-34(20-32)27-47)37-11-8-31(22-36(55)10-7-30)23-38(37)45(56)43-14-13-42(60-43)39-24-35(49(51,52)53)9-12-41(39)50/h4-6,8-9,11-14,18,23-24,32-34,36,40,55,57H,3,7,10,15-17,19-22,25-29H2,1-2H3
• InChIKey: PAMRUVOXGXZQQJ-UHFFFAOYSA-N
• XLogP: 11.86
• TPSA: 108.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	910.56
LogP ≤ 5	11.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-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-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-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 3604308) is N-(1-adamantylmethyl)-N-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-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-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-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-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-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)c2ccc(-c3cc(C(F)(F)F)ccc3Cl)o2)CC(O)CC1.

What is the InChIKey of N-(1-adamantylmethyl)-N-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-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 PAMRUVOXGXZQQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H55ClF3NO6S2/c1-30-5-3-16-46(2)40(15-17-48(46,57)29-54(62(58,59)44-6-4-18-61-44)28-47-25-32-19-33(26-47)21-34(20-32)27-47)37-11-8-31(22-36(55)10-7-30)23-38(37)45(56)43-14-13-42(60-43)39-24-35(49(51,52)53)9-12-41(39)50/h4-6,8-9,11-14,18,23-24,32-34,36,40,55,57H,3,7,10,15-17,19-22,25-29H2,1-2H3.

What are the key properties of N-(1-adamantylmethyl)-N-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-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-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-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 910.56 g/mol, XLogP of 11.86, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-adamantylmethyl)-N-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-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 3604308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).