N-(1-adamantylmethyl)-N-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-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

C49H55ClF3NO6S2 — CID 3701418

IUPACN-(1-adamantylmethyl)-N-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-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
SMILESCC12CCC(O)CC13C=CC1(C(C(=O)c4ccc(-c5cc(C(F)(F)F)ccc5Cl)o4)=C3)C2CCC2(C)C1CCC2(O)CN(CC12CC3CC(CC(C3)C1)C2)S(=O)(=O)c1cccs1
InChIInChI=1S/C49H55ClF3NO6S2/c1-43-12-9-33(55)25-46(43)15-16-48(35(26-46)42(56)38-8-7-37(60-38)34-21-32(49(51,52)53)5-6-36(34)50)39(43)10-13-44(2)40(48)11-14-47(44,57)28-54(62(58,59)41-4-3-17-61-41)27-45-22-29-18-30(23-45)20-31(19-29)24-45/h3-8,15-17,21,26,29-31,33,39-40,55,57H,9-14,18-20,22-25,27-28H2,1-2H3
InChIKeyHCHCAMCCBFQMNM-UHFFFAOYSA-N
MW910.56 g/mol
LogP11.36
Rot. Bonds9

About N-(1-adamantylmethyl)-N-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-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-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-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 3701418) 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-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-(1-adamantylmethyl)-N-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-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 CID3701418
Molecular FormulaC49H55ClF3NO6S2
Molecular Weight910.56 g/mol
Exact Mass909.31
IUPAC NameN-(1-adamantylmethyl)-N-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-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
SMILESCC12CCC(O)CC13C=CC1(C(C(=O)c4ccc(-c5cc(C(F)(F)F)ccc5Cl)o4)=C3)C2CCC2(C)C1CCC2(O)CN(CC12CC3CC(CC(C3)C1)C2)S(=O)(=O)c1cccs1
InChIInChI=1S/C49H55ClF3NO6S2/c1-43-12-9-33(55)25-46(43)15-16-48(35(26-46)42(56)38-8-7-37(60-38)34-21-32(49(51,52)53)5-6-36(34)50)39(43)10-13-44(2)40(48)11-14-47(44,57)28-54(62(58,59)41-4-3-17-61-41)27-45-22-29-18-30(23-45)20-31(19-29)24-45/h3-8,15-17,21,26,29-31,33,39-40,55,57H,9-14,18-20,22-25,27-28H2,1-2H3
InChIKeyHCHCAMCCBFQMNM-UHFFFAOYSA-N
XLogP11.36
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500910.56
LogP ≤ 511.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-(1-adamantylmethyl)-N-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-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 with MolForge

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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-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-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-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 3701418) is N-(1-adamantylmethyl)-N-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-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-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-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-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-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(-c5cc(C(F)(F)F)ccc5Cl)o4)=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-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-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 HCHCAMCCBFQMNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H55ClF3NO6S2/c1-43-12-9-33(55)25-46(43)15-16-48(35(26-46)42(56)38-8-7-37(60-38)34-21-32(49(51,52)53)5-6-36(34)50)39(43)10-13-44(2)40(48)11-14-47(44,57)28-54(62(58,59)41-4-3-17-61-41)27-45-22-29-18-30(23-45)20-31(19-29)24-45/h3-8,15-17,21,26,29-31,33,39-40,55,57H,9-14,18-20,22-25,27-28H2,1-2H3.
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-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]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-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]thiophene-2-sulfonamide has a molecular weight of 910.56 g/mol, XLogP of 11.36, 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-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]thiophene-2-sulfonamide is sourced from PubChem (CID 3701418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).