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

C40H45ClFNO5S3 — CID 3499663

IUPACN-[[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
SMILESCC12CCC(O)CC13C=CC1(C(C(=O)Cc4c(F)cccc4Cl)=C3)C2CCC2(C)C1CCC2(O)CN(CCc1cccs1)S(=O)(=O)c1cccs1
InChIInChI=1S/C40H45ClFNO5S3/c1-36-14-10-26(44)23-38(36)17-18-40(29(24-38)32(45)22-28-30(41)7-3-8-31(28)42)33(36)11-15-37(2)34(40)12-16-39(37,46)25-43(19-13-27-6-4-20-49-27)51(47,48)35-9-5-21-50-35/h3-9,17-18,20-21,24,26,33-34,44,46H,10-16,19,22-23,25H2,1-2H3
InChIKeyBWOAUXXCPIANAN-UHFFFAOYSA-N
MW770.45 g/mol
LogP8.24
Rot. Bonds10

About 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

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 (PubChem CID 3499663) has the molecular formula C40H45ClFNO5S3 and a molecular weight of 770.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[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
PubChem CID3499663
Molecular FormulaC40H45ClFNO5S3
Molecular Weight770.45 g/mol
Exact Mass769.21
IUPAC NameN-[[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
SMILESCC12CCC(O)CC13C=CC1(C(C(=O)Cc4c(F)cccc4Cl)=C3)C2CCC2(C)C1CCC2(O)CN(CCc1cccs1)S(=O)(=O)c1cccs1
InChIInChI=1S/C40H45ClFNO5S3/c1-36-14-10-26(44)23-38(36)17-18-40(29(24-38)32(45)22-28-30(41)7-3-8-31(28)42)33(36)11-15-37(2)34(40)12-16-39(37,46)25-43(19-13-27-6-4-20-49-27)51(47,48)35-9-5-21-50-35/h3-9,17-18,20-21,24,26,33-34,44,46H,10-16,19,22-23,25H2,1-2H3
InChIKeyBWOAUXXCPIANAN-UHFFFAOYSA-N
XLogP8.24
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.45
LogP ≤ 58.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 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'-[2-(2-Chloro-6-fluorophenyl)acetyl]-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 3274189
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
2-(2-Chloro-6-fluorophenyl)-1-[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]ethanone
CID 3492522
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-[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
N-(1-adamantylmethyl)-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]thiophene-2-sulfonamide
CID 3700693
N-(1-adamantylmethyl)-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]thiophene-2-sulfonamide
CID 3701428
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC12CCC(O)CC13C=CC1(C(C(=O)Cc4c(F)cccc4Cl)=C3)C2CCC2(C)C1CCC2(O)CN(CCc1cccs1)S(=O)(=O)c1cccs1.
What is the InChIKey of 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?
The InChIKey is BWOAUXXCPIANAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H45ClFNO5S3/c1-36-14-10-26(44)23-38(36)17-18-40(29(24-38)32(45)22-28-30(41)7-3-8-31(28)42)33(36)11-15-37(2)34(40)12-16-39(37,46)25-43(19-13-27-6-4-20-49-27)51(47,48)35-9-5-21-50-35/h3-9,17-18,20-21,24,26,33-34,44,46H,10-16,19,22-23,25H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 770.45 g/mol, XLogP of 8.24, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 3499663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).