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]-N-propylthiophene-2-sulfonamide

C36H43F2NO5S2 — CID 4095417

IUPACN-[[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]-N-propylthiophene-2-sulfonamide
SMILESCCCN(CC1(O)CCC2C34C=CC5(C=C3C(=O)c3ccc(F)c(F)c3)CC(O)CCC5(C)C4CCC21C)S(=O)(=O)c1cccs1
InChIInChI=1S/C36H43F2NO5S2/c1-4-17-39(46(43,44)30-6-5-18-45-30)22-35(42)14-11-29-33(35,3)13-10-28-32(2)12-9-24(40)20-34(32)15-16-36(28,29)25(21-34)31(41)23-7-8-26(37)27(38)19-23/h5-8,15-16,18-19,21,24,28-29,40,42H,4,9-14,17,20,22H2,1-3H3
InChIKeyDWOAXRGLOISFPM-UHFFFAOYSA-N
MW671.87 g/mol
LogP6.90
Rot. Bonds8

About 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]-N-propylthiophene-2-sulfonamide

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]-N-propylthiophene-2-sulfonamide (PubChem CID 4095417) has the molecular formula C36H43F2NO5S2 and a molecular weight of 671.87 g/mol. Its IUPAC name is 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]-N-propylthiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[[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]-N-propylthiophene-2-sulfonamide
PubChem CID4095417
Molecular FormulaC36H43F2NO5S2
Molecular Weight671.87 g/mol
Exact Mass671.26
IUPAC NameN-[[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]-N-propylthiophene-2-sulfonamide
SMILESCCCN(CC1(O)CCC2C34C=CC5(C=C3C(=O)c3ccc(F)c(F)c3)CC(O)CCC5(C)C4CCC21C)S(=O)(=O)c1cccs1
InChIInChI=1S/C36H43F2NO5S2/c1-4-17-39(46(43,44)30-6-5-18-45-30)22-35(42)14-11-29-33(35,3)13-10-28-32(2)12-9-24(40)20-34(32)15-16-36(28,29)25(21-34)31(41)23-7-8-26(37)27(38)19-23/h5-8,15-16,18-19,21,24,28-29,40,42H,4,9-14,17,20,22H2,1-3H3
InChIKeyDWOAXRGLOISFPM-UHFFFAOYSA-N
XLogP6.90
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.87
LogP ≤ 56.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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]-N-propylthiophene-2-sulfonamide with MolForge

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Related Compounds

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]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]thiophene-2-sulfonamide
CID 3264818
17'-(3,4-Difluorobenzoyl)-13'-hydroxy-6',10'-dimethyl-3-(2-thiophen-2-ylethyl)spiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one
CID 3274181
13'-Hydroxy-6',10'-dimethyl-3-(2-thiophen-2-ylethyl)-17'-[3-(trifluoromethyl)benzoyl]spiro[1,3-oxazolidine-5,5'-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-diene]-2-one
CID 3274183
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
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]-N-(oxolan-2-ylmethyl)thiophene-2-sulfonamide
CID 3342728
N-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-(oxolan-2-ylmethyl)thiophene-2-sulfonamide
CID 3342857
N-(1-adamantylmethyl)-N-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-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 3353010
N-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(naphthalen-1-ylmethyl)thiophene-2-sulfonamide
CID 3416465
[5-[[2,3-Dihydroxypropyl(2-thiophen-2-ylethyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-[3-(trifluoromethyl)phenyl]methanone
CID 3448999
N-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-(2-thiophen-2-ylethyl)thiophene-2-sulfonamide
CID 3499663
N-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]thiophene-2-sulfonamide
CID 3535590
ethyl 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]-N-(2-thiophen-2-ylethyl)carbamate
CID 3594078

Frequently Asked Questions

What is the IUPAC name of 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]-N-propylthiophene-2-sulfonamide?
The IUPAC name of 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]-N-propylthiophene-2-sulfonamide (CID 4095417) is 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]-N-propylthiophene-2-sulfonamide.
What is the SMILES notation for 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]-N-propylthiophene-2-sulfonamide?
The canonical SMILES for 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]-N-propylthiophene-2-sulfonamide is CCCN(CC1(O)CCC2C34C=CC5(C=C3C(=O)c3ccc(F)c(F)c3)CC(O)CCC5(C)C4CCC21C)S(=O)(=O)c1cccs1.
What is the InChIKey of 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]-N-propylthiophene-2-sulfonamide?
The InChIKey is DWOAXRGLOISFPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43F2NO5S2/c1-4-17-39(46(43,44)30-6-5-18-45-30)22-35(42)14-11-29-33(35,3)13-10-28-32(2)12-9-24(40)20-34(32)15-16-36(28,29)25(21-34)31(41)23-7-8-26(37)27(38)19-23/h5-8,15-16,18-19,21,24,28-29,40,42H,4,9-14,17,20,22H2,1-3H3.
What are the key properties of 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]-N-propylthiophene-2-sulfonamide?
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]-N-propylthiophene-2-sulfonamide has a molecular weight of 671.87 g/mol, XLogP of 6.90, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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]-N-propylthiophene-2-sulfonamide is sourced from PubChem (CID 4095417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).