N-[5-chloro-3-[2-(2,2-difluoroethoxy)phenyl]-1-(2,4-dimethoxyphenyl)sulfonyl-6-fluoro-2-oxoindol-3-yl]-4-(1-methylpiperidin-4-yl)piperidine-1-carboxamide

C36H40ClF3N4O7S — CID 141248610

IUPACN-[5-chloro-3-[2-(2,2-difluoroethoxy)phenyl]-1-(2,4-dimethoxyphenyl)sulfonyl-6-fluoro-2-oxoindol-3-yl]-4-(1-methylpiperidin-4-yl)piperidine-1-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2C(=O)C(NC(=O)N3CCC(C4CCN(C)CC4)CC3)(c3ccccc3OCC(F)F)c3cc(Cl)c(F)cc32)c(OC)c1
InChIInChI=1S/C36H40ClF3N4O7S/c1-42-14-10-22(11-15-42)23-12-16-43(17-13-23)35(46)41-36(25-6-4-5-7-30(25)51-21-33(39)40)26-19-27(37)28(38)20-29(26)44(34(36)45)52(47,48)32-9-8-24(49-2)18-31(32)50-3/h4-9,18-20,22-23,33H,10-17,21H2,1-3H3,(H,41,46)
InChIKeyFCLYAHPXWWCWNB-UHFFFAOYSA-N
MW765.25 g/mol
LogP5.88
Rot. Bonds10

About N-[5-chloro-3-[2-(2,2-difluoroethoxy)phenyl]-1-(2,4-dimethoxyphenyl)sulfonyl-6-fluoro-2-oxoindol-3-yl]-4-(1-methylpiperidin-4-yl)piperidine-1-carboxamide

N-[5-chloro-3-[2-(2,2-difluoroethoxy)phenyl]-1-(2,4-dimethoxyphenyl)sulfonyl-6-fluoro-2-oxoindol-3-yl]-4-(1-methylpiperidin-4-yl)piperidine-1-carboxamide (PubChem CID 141248610) has the molecular formula C36H40ClF3N4O7S and a molecular weight of 765.25 g/mol. Its IUPAC name is N-[5-chloro-3-[2-(2,2-difluoroethoxy)phenyl]-1-(2,4-dimethoxyphenyl)sulfonyl-6-fluoro-2-oxoindol-3-yl]-4-(1-methylpiperidin-4-yl)piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[5-chloro-3-[2-(2,2-difluoroethoxy)phenyl]-1-(2,4-dimethoxyphenyl)sulfonyl-6-fluoro-2-oxoindol-3-yl]-4-(1-methylpiperidin-4-yl)piperidine-1-carboxamide
PubChem CID141248610
Molecular FormulaC36H40ClF3N4O7S
Molecular Weight765.25 g/mol
Exact Mass764.23
IUPAC NameN-[5-chloro-3-[2-(2,2-difluoroethoxy)phenyl]-1-(2,4-dimethoxyphenyl)sulfonyl-6-fluoro-2-oxoindol-3-yl]-4-(1-methylpiperidin-4-yl)piperidine-1-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2C(=O)C(NC(=O)N3CCC(C4CCN(C)CC4)CC3)(c3ccccc3OCC(F)F)c3cc(Cl)c(F)cc32)c(OC)c1
InChIInChI=1S/C36H40ClF3N4O7S/c1-42-14-10-22(11-15-42)23-12-16-43(17-13-23)35(46)41-36(25-6-4-5-7-30(25)51-21-33(39)40)26-19-27(37)28(38)20-29(26)44(34(36)45)52(47,48)32-9-8-24(49-2)18-31(32)50-3/h4-9,18-20,22-23,33H,10-17,21H2,1-3H3,(H,41,46)
InChIKeyFCLYAHPXWWCWNB-UHFFFAOYSA-N
XLogP5.88
TPSA117.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.25
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(S)-1-((R)-5-chloro-1-(2,4-dimethoxyphenylsulfonyl)-3-(2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl)-2-oxoindolin-3-yl)-N,N-dimethylpyrrolidine-2-carboxamide
CID 54581529
(S)-1-((R)-5-chloro-1-(2,4-dimethoxyphenylsulfonyl)-3-(2-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl)-2-oxoindolin-3-yl)-N,N-dimethylpyrrolidine-2-carboxamide
CID 54586391
(2S)-1-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxyphenyl)-2-oxo-6-(trifluoromethyl)indol-3-yl]-N,N-dimethylpiperidine-2-carboxamide
CID 10212157
3-[(2S)-2-(azetidine-1-carbonyl)-4-fluoropyrrolidin-1-yl]-5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxyphenyl)indol-2-one
CID 11169689
(2S,4S)-1-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxyphenyl)-2-oxoindol-3-yl]-4-fluoro-N,N-dimethylpyrrolidine-2-carboxamide
CID 11192968
(2S,4R)-1-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxyphenyl)-2-oxoindol-3-yl]-4-fluoro-N,N-dimethylpyrrolidine-2-carboxamide
CID 11239068
(2S)-1-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxyphenyl)-2-oxoindol-3-yl]-4,4-difluoro-N,N-dimethylpyrrolidine-2-carboxamide
CID 11479298
(2S,4R)-1-[5-chloro-3-(2-methoxyphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide
CID 11721701
(2S)-1-[5-chloro-3-(2,3-dihydro-1-benzofuran-7-yl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-N,N-dimethylpiperidine-2-carboxamide
CID 11949695
(2S,4R)-1-[5-chloro-3-(2,3-dihydro-1-benzofuran-7-yl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide
CID 11949696
(2S)-2-[[5-chloro-3-(2-methoxyphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]amino]-N,N-dimethyl-2-phenylacetamide
CID 11949857
(2S)-2-[[5-chloro-3-(2-methoxyphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]amino]-3-(4-hydroxyphenyl)-N,N-dimethylpropanamide
CID 11949858

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-3-[2-(2,2-difluoroethoxy)phenyl]-1-(2,4-dimethoxyphenyl)sulfonyl-6-fluoro-2-oxoindol-3-yl]-4-(1-methylpiperidin-4-yl)piperidine-1-carboxamide?
The IUPAC name of N-[5-chloro-3-[2-(2,2-difluoroethoxy)phenyl]-1-(2,4-dimethoxyphenyl)sulfonyl-6-fluoro-2-oxoindol-3-yl]-4-(1-methylpiperidin-4-yl)piperidine-1-carboxamide (CID 141248610) is N-[5-chloro-3-[2-(2,2-difluoroethoxy)phenyl]-1-(2,4-dimethoxyphenyl)sulfonyl-6-fluoro-2-oxoindol-3-yl]-4-(1-methylpiperidin-4-yl)piperidine-1-carboxamide.
What is the SMILES notation for N-[5-chloro-3-[2-(2,2-difluoroethoxy)phenyl]-1-(2,4-dimethoxyphenyl)sulfonyl-6-fluoro-2-oxoindol-3-yl]-4-(1-methylpiperidin-4-yl)piperidine-1-carboxamide?
The canonical SMILES for N-[5-chloro-3-[2-(2,2-difluoroethoxy)phenyl]-1-(2,4-dimethoxyphenyl)sulfonyl-6-fluoro-2-oxoindol-3-yl]-4-(1-methylpiperidin-4-yl)piperidine-1-carboxamide is COc1ccc(S(=O)(=O)N2C(=O)C(NC(=O)N3CCC(C4CCN(C)CC4)CC3)(c3ccccc3OCC(F)F)c3cc(Cl)c(F)cc32)c(OC)c1.
What is the InChIKey of N-[5-chloro-3-[2-(2,2-difluoroethoxy)phenyl]-1-(2,4-dimethoxyphenyl)sulfonyl-6-fluoro-2-oxoindol-3-yl]-4-(1-methylpiperidin-4-yl)piperidine-1-carboxamide?
The InChIKey is FCLYAHPXWWCWNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40ClF3N4O7S/c1-42-14-10-22(11-15-42)23-12-16-43(17-13-23)35(46)41-36(25-6-4-5-7-30(25)51-21-33(39)40)26-19-27(37)28(38)20-29(26)44(34(36)45)52(47,48)32-9-8-24(49-2)18-31(32)50-3/h4-9,18-20,22-23,33H,10-17,21H2,1-3H3,(H,41,46).
What are the key properties of N-[5-chloro-3-[2-(2,2-difluoroethoxy)phenyl]-1-(2,4-dimethoxyphenyl)sulfonyl-6-fluoro-2-oxoindol-3-yl]-4-(1-methylpiperidin-4-yl)piperidine-1-carboxamide?
N-[5-chloro-3-[2-(2,2-difluoroethoxy)phenyl]-1-(2,4-dimethoxyphenyl)sulfonyl-6-fluoro-2-oxoindol-3-yl]-4-(1-methylpiperidin-4-yl)piperidine-1-carboxamide has a molecular weight of 765.25 g/mol, XLogP of 5.88, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-3-[2-(2,2-difluoroethoxy)phenyl]-1-(2,4-dimethoxyphenyl)sulfonyl-6-fluoro-2-oxoindol-3-yl]-4-(1-methylpiperidin-4-yl)piperidine-1-carboxamide is sourced from PubChem (CID 141248610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).