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-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]thiophene-2-sulfonamide

C43H53F2NO5S2 — CID 3633445

IUPACN-[[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-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]thiophene-2-sulfonamide
SMILESCC1=CCCC2(C)C(CCC2(O)CN(CC2CCC3CC2C3(C)C)S(=O)(=O)c2cccs2)c2ccc(cc2C(=O)c2ccc(F)c(F)c2)CC(O)CC1
InChIInChI=1S/C43H53F2NO5S2/c1-27-7-5-18-42(4)35(33-15-10-28(21-32(47)14-9-27)22-34(33)40(48)29-12-16-37(44)38(45)23-29)17-19-43(42,49)26-46(53(50,51)39-8-6-20-52-39)25-30-11-13-31-24-36(30)41(31,2)3/h6-8,10,12,15-16,20,22-23,30-32,35-36,47,49H,5,9,11,13-14,17-19,21,24-26H2,1-4H3
InChIKeyFXUZBINQFKLCCC-UHFFFAOYSA-N
MW766.03 g/mol
LogP9.06
Rot. Bonds8

About 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-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]thiophene-2-sulfonamide

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-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]thiophene-2-sulfonamide (PubChem CID 3633445) has the molecular formula C43H53F2NO5S2 and a molecular weight of 766.03 g/mol. Its IUPAC name is 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-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[[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-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]thiophene-2-sulfonamide
PubChem CID3633445
Molecular FormulaC43H53F2NO5S2
Molecular Weight766.03 g/mol
Exact Mass765.33
IUPAC NameN-[[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-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]thiophene-2-sulfonamide
SMILESCC1=CCCC2(C)C(CCC2(O)CN(CC2CCC3CC2C3(C)C)S(=O)(=O)c2cccs2)c2ccc(cc2C(=O)c2ccc(F)c(F)c2)CC(O)CC1
InChIInChI=1S/C43H53F2NO5S2/c1-27-7-5-18-42(4)35(33-15-10-28(21-32(47)14-9-27)22-34(33)40(48)29-12-16-37(44)38(45)23-29)17-19-43(42,49)26-46(53(50,51)39-8-6-20-52-39)25-30-11-13-31-24-36(30)41(31,2)3/h6-8,10,12,15-16,20,22-23,30-32,35-36,47,49H,5,9,11,13-14,17-19,21,24-26H2,1-4H3
InChIKeyFXUZBINQFKLCCC-UHFFFAOYSA-N
XLogP9.06
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.03
LogP ≤ 59.06
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-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]thiophene-2-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
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
[5-[[2,3-Dihydroxypropyl(2-thiophen-2-ylethyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-[3-(trifluoromethyl)phenyl]methanone
CID 3367798
(5-methyl-2-propan-2-ylcyclohexyl) N-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(2-thiophen-2-ylethyl)carbamate
CID 3403707
(5-methyl-2-propan-2-ylcyclohexyl) 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-(2-thiophen-2-ylethyl)carbamate
CID 3413587
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
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
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-(2-thiophen-2-ylethyl)methanesulfonamide
CID 3600805
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]-N-propylthiophene-2-sulfonamide
CID 3651443

Frequently Asked Questions

What is the IUPAC name of 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-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]thiophene-2-sulfonamide?
The IUPAC name of 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-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]thiophene-2-sulfonamide (CID 3633445) is 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-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]thiophene-2-sulfonamide.
What is the SMILES notation for 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-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]thiophene-2-sulfonamide?
The canonical SMILES for 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-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]thiophene-2-sulfonamide is CC1=CCCC2(C)C(CCC2(O)CN(CC2CCC3CC2C3(C)C)S(=O)(=O)c2cccs2)c2ccc(cc2C(=O)c2ccc(F)c(F)c2)CC(O)CC1.
What is the InChIKey of 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-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]thiophene-2-sulfonamide?
The InChIKey is FXUZBINQFKLCCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H53F2NO5S2/c1-27-7-5-18-42(4)35(33-15-10-28(21-32(47)14-9-27)22-34(33)40(48)29-12-16-37(44)38(45)23-29)17-19-43(42,49)26-46(53(50,51)39-8-6-20-52-39)25-30-11-13-31-24-36(30)41(31,2)3/h6-8,10,12,15-16,20,22-23,30-32,35-36,47,49H,5,9,11,13-14,17-19,21,24-26H2,1-4H3.
What are the key properties of 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-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]thiophene-2-sulfonamide?
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-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]thiophene-2-sulfonamide has a molecular weight of 766.03 g/mol, XLogP of 9.06, 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-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]thiophene-2-sulfonamide is sourced from PubChem (CID 3633445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).