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-(naphthalen-1-ylmethyl)thiophene-2-sulfonamide

C45H47ClFNO5S2 — CID 4191780

IUPACN-[[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-(naphthalen-1-ylmethyl)thiophene-2-sulfonamide
SMILESCC1=CCCC2(C)C(CCC2(O)CN(Cc2cccc3ccccc23)S(=O)(=O)c2cccs2)c2ccc(cc2C(=O)Cc2c(F)cccc2Cl)CC(O)CC1
InChIInChI=1S/C45H47ClFNO5S2/c1-30-9-7-22-44(2)39(36-20-18-31(25-34(49)19-17-30)26-37(36)42(50)27-38-40(46)14-6-15-41(38)47)21-23-45(44,51)29-48(55(52,53)43-16-8-24-54-43)28-33-12-5-11-32-10-3-4-13-35(32)33/h3-6,8-16,18,20,24,26,34,39,49,51H,7,17,19,21-23,25,27-29H2,1-2H3
InChIKeyGKRMDMNAVBFOSJ-UHFFFAOYSA-N
MW800.46 g/mol
LogP10.05
Rot. Bonds9

About 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-(naphthalen-1-ylmethyl)thiophene-2-sulfonamide

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-(naphthalen-1-ylmethyl)thiophene-2-sulfonamide (PubChem CID 4191780) has the molecular formula C45H47ClFNO5S2 and a molecular weight of 800.46 g/mol. Its IUPAC name is 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-(naphthalen-1-ylmethyl)thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[[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-(naphthalen-1-ylmethyl)thiophene-2-sulfonamide
PubChem CID4191780
Molecular FormulaC45H47ClFNO5S2
Molecular Weight800.46 g/mol
Exact Mass799.26
IUPAC NameN-[[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-(naphthalen-1-ylmethyl)thiophene-2-sulfonamide
SMILESCC1=CCCC2(C)C(CCC2(O)CN(Cc2cccc3ccccc23)S(=O)(=O)c2cccs2)c2ccc(cc2C(=O)Cc2c(F)cccc2Cl)CC(O)CC1
InChIInChI=1S/C45H47ClFNO5S2/c1-30-9-7-22-44(2)39(36-20-18-31(25-34(49)19-17-30)26-37(36)42(50)27-38-40(46)14-6-15-41(38)47)21-23-45(44,51)29-48(55(52,53)43-16-8-24-54-43)28-33-12-5-11-32-10-3-4-13-35(32)33/h3-6,8-16,18,20,24,26,34,39,49,51H,7,17,19,21-23,25,27-29H2,1-2H3
InChIKeyGKRMDMNAVBFOSJ-UHFFFAOYSA-N
XLogP10.05
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.46
LogP ≤ 510.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(naphthalen-1-ylmethyl)thiophene-2-sulfonamide with MolForge

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Related Compounds

N-[[(2S,5S,6S,13S)-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 6727274
N-benzyl-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]methanesulfonamide
CID 5105763
1-[[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]-1-(naphthalen-1-ylmethyl)-3-phenylurea
CID 4094389
2-(2-chloro-6-fluorophenyl)-1-[5,13-dihydroxy-6,10-dimethyl-5-[[methyl(propyl)amino]methyl]-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]ethanone
CID 5078716
N-[[(2S,5S,6S,13S)-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-[[(2R)-oxolan-2-yl]methyl]methanesulfonamide
CID 6727871
N-[[(2S,5S,6S,13S)-5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[(2,4-dimethoxyphenyl)methyl]thiophene-2-sulfonamide
CID 6728184
1-[5-(azocan-1-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-2-(2-chloro-6-fluorophenyl)ethanone
CID 4251838
N-[(17-benzoyl-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 5047645
N-[[17-(1-benzothiophene-2-carbonyl)-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)thiophene-2-sulfonamide
CID 4056725
N-benzyl-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]thiophene-2-sulfonamide
CID 4549808
N-[[17-(cyclohexanecarbonyl)-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)thiophene-2-sulfonamide
CID 4592525
N-[[(2S,5S,6S,13S)-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)thiophene-2-sulfonamide
CID 6728635

Frequently Asked Questions

What is the IUPAC name of 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-(naphthalen-1-ylmethyl)thiophene-2-sulfonamide?
The IUPAC name of 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-(naphthalen-1-ylmethyl)thiophene-2-sulfonamide (CID 4191780) is 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-(naphthalen-1-ylmethyl)thiophene-2-sulfonamide.
What is the SMILES notation for 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-(naphthalen-1-ylmethyl)thiophene-2-sulfonamide?
The canonical SMILES for 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-(naphthalen-1-ylmethyl)thiophene-2-sulfonamide is CC1=CCCC2(C)C(CCC2(O)CN(Cc2cccc3ccccc23)S(=O)(=O)c2cccs2)c2ccc(cc2C(=O)Cc2c(F)cccc2Cl)CC(O)CC1.
What is the InChIKey of 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-(naphthalen-1-ylmethyl)thiophene-2-sulfonamide?
The InChIKey is GKRMDMNAVBFOSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H47ClFNO5S2/c1-30-9-7-22-44(2)39(36-20-18-31(25-34(49)19-17-30)26-37(36)42(50)27-38-40(46)14-6-15-41(38)47)21-23-45(44,51)29-48(55(52,53)43-16-8-24-54-43)28-33-12-5-11-32-10-3-4-13-35(32)33/h3-6,8-16,18,20,24,26,34,39,49,51H,7,17,19,21-23,25,27-29H2,1-2H3.
What are the key properties of 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-(naphthalen-1-ylmethyl)thiophene-2-sulfonamide?
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-(naphthalen-1-ylmethyl)thiophene-2-sulfonamide has a molecular weight of 800.46 g/mol, XLogP of 10.05, 9 rotatable bonds, 2 hydrogen bond donors, and 6 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-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(naphthalen-1-ylmethyl)thiophene-2-sulfonamide is sourced from PubChem (CID 4191780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).