[6-(2-chloro-4-methylanilino)-1-(3-fluorophenyl)sulfonylpyrrolo[3,2-c]pyridin-3-yl]methyl N-methylcarbamate

C23H20ClFN4O4S — CID 134346737

IUPAC[6-(2-chloro-4-methylanilino)-1-(3-fluorophenyl)sulfonylpyrrolo[3,2-c]pyridin-3-yl]methyl N-methylcarbamate
SMILESCNC(=O)OCc1cn(S(=O)(=O)c2cccc(F)c2)c2cc(Nc3ccc(C)cc3Cl)ncc12
InChIInChI=1S/C23H20ClFN4O4S/c1-14-6-7-20(19(24)8-14)28-22-10-21-18(11-27-22)15(13-33-23(30)26-2)12-29(21)34(31,32)17-5-3-4-16(25)9-17/h3-12H,13H2,1-2H3,(H,26,30)(H,27,28)
InChIKeyYYGXCHNHENXEOA-UHFFFAOYSA-N
MW502.96 g/mol
LogP4.97
Rot. Bonds6

About [6-(2-chloro-4-methylanilino)-1-(3-fluorophenyl)sulfonylpyrrolo[3,2-c]pyridin-3-yl]methyl N-methylcarbamate

[6-(2-chloro-4-methylanilino)-1-(3-fluorophenyl)sulfonylpyrrolo[3,2-c]pyridin-3-yl]methyl N-methylcarbamate (PubChem CID 134346737) has the molecular formula C23H20ClFN4O4S and a molecular weight of 502.96 g/mol. Its IUPAC name is [6-(2-chloro-4-methylanilino)-1-(3-fluorophenyl)sulfonylpyrrolo[3,2-c]pyridin-3-yl]methyl N-methylcarbamate.

Molecular Properties

Compound Name[6-(2-chloro-4-methylanilino)-1-(3-fluorophenyl)sulfonylpyrrolo[3,2-c]pyridin-3-yl]methyl N-methylcarbamate
PubChem CID134346737
Molecular FormulaC23H20ClFN4O4S
Molecular Weight502.96 g/mol
Exact Mass502.09
IUPAC Name[6-(2-chloro-4-methylanilino)-1-(3-fluorophenyl)sulfonylpyrrolo[3,2-c]pyridin-3-yl]methyl N-methylcarbamate
SMILESCNC(=O)OCc1cn(S(=O)(=O)c2cccc(F)c2)c2cc(Nc3ccc(C)cc3Cl)ncc12
InChIInChI=1S/C23H20ClFN4O4S/c1-14-6-7-20(19(24)8-14)28-22-10-21-18(11-27-22)15(13-33-23(30)26-2)12-29(21)34(31,32)17-5-3-4-16(25)9-17/h3-12H,13H2,1-2H3,(H,26,30)(H,27,28)
InChIKeyYYGXCHNHENXEOA-UHFFFAOYSA-N
XLogP4.97
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.96
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [6-(2-chloro-4-methylanilino)-1-(3-fluorophenyl)sulfonylpyrrolo[3,2-c]pyridin-3-yl]methyl N-methylcarbamate?
The IUPAC name of [6-(2-chloro-4-methylanilino)-1-(3-fluorophenyl)sulfonylpyrrolo[3,2-c]pyridin-3-yl]methyl N-methylcarbamate (CID 134346737) is [6-(2-chloro-4-methylanilino)-1-(3-fluorophenyl)sulfonylpyrrolo[3,2-c]pyridin-3-yl]methyl N-methylcarbamate.
What is the SMILES notation for [6-(2-chloro-4-methylanilino)-1-(3-fluorophenyl)sulfonylpyrrolo[3,2-c]pyridin-3-yl]methyl N-methylcarbamate?
The canonical SMILES for [6-(2-chloro-4-methylanilino)-1-(3-fluorophenyl)sulfonylpyrrolo[3,2-c]pyridin-3-yl]methyl N-methylcarbamate is CNC(=O)OCc1cn(S(=O)(=O)c2cccc(F)c2)c2cc(Nc3ccc(C)cc3Cl)ncc12.
What is the InChIKey of [6-(2-chloro-4-methylanilino)-1-(3-fluorophenyl)sulfonylpyrrolo[3,2-c]pyridin-3-yl]methyl N-methylcarbamate?
The InChIKey is YYGXCHNHENXEOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClFN4O4S/c1-14-6-7-20(19(24)8-14)28-22-10-21-18(11-27-22)15(13-33-23(30)26-2)12-29(21)34(31,32)17-5-3-4-16(25)9-17/h3-12H,13H2,1-2H3,(H,26,30)(H,27,28).
What are the key properties of [6-(2-chloro-4-methylanilino)-1-(3-fluorophenyl)sulfonylpyrrolo[3,2-c]pyridin-3-yl]methyl N-methylcarbamate?
[6-(2-chloro-4-methylanilino)-1-(3-fluorophenyl)sulfonylpyrrolo[3,2-c]pyridin-3-yl]methyl N-methylcarbamate has a molecular weight of 502.96 g/mol, XLogP of 4.97, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(2-chloro-4-methylanilino)-1-(3-fluorophenyl)sulfonylpyrrolo[3,2-c]pyridin-3-yl]methyl N-methylcarbamate is sourced from PubChem (CID 134346737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).