3-fluoro-N-[3-[2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-methylsulfonylphenoxy]phenyl]benzenesulfonamide

C27H22FN3O6S2 — CID 86582917

IUPAC3-fluoro-N-[3-[2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-methylsulfonylphenoxy]phenyl]benzenesulfonamide
SMILESCn1cc(-c2cc(S(C)(=O)=O)ccc2Oc2cccc(NS(=O)(=O)c3cccc(F)c3)c2)c2cc[nH]c2c1=O
InChIInChI=1S/C27H22FN3O6S2/c1-31-16-24(22-11-12-29-26(22)27(31)32)23-15-20(38(2,33)34)9-10-25(23)37-19-7-4-6-18(14-19)30-39(35,36)21-8-3-5-17(28)13-21/h3-16,29-30H,1-2H3
InChIKeyLPEHNRWFTUPBAO-UHFFFAOYSA-N
MW567.62 g/mol
LogP4.67
Rot. Bonds7

About 3-fluoro-N-[3-[2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-methylsulfonylphenoxy]phenyl]benzenesulfonamide

3-fluoro-N-[3-[2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-methylsulfonylphenoxy]phenyl]benzenesulfonamide (PubChem CID 86582917) has the molecular formula C27H22FN3O6S2 and a molecular weight of 567.62 g/mol. Its IUPAC name is 3-fluoro-N-[3-[2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-methylsulfonylphenoxy]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-N-[3-[2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-methylsulfonylphenoxy]phenyl]benzenesulfonamide
PubChem CID86582917
Molecular FormulaC27H22FN3O6S2
Molecular Weight567.62 g/mol
Exact Mass567.09
IUPAC Name3-fluoro-N-[3-[2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-methylsulfonylphenoxy]phenyl]benzenesulfonamide
SMILESCn1cc(-c2cc(S(C)(=O)=O)ccc2Oc2cccc(NS(=O)(=O)c3cccc(F)c3)c2)c2cc[nH]c2c1=O
InChIInChI=1S/C27H22FN3O6S2/c1-31-16-24(22-11-12-29-26(22)27(31)32)23-15-20(38(2,33)34)9-10-25(23)37-19-7-4-6-18(14-19)30-39(35,36)21-8-3-5-17(28)13-21/h3-16,29-30H,1-2H3
InChIKeyLPEHNRWFTUPBAO-UHFFFAOYSA-N
XLogP4.67
TPSA127.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.62
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-methyl-N-[3-[2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-methylsulfonylphenoxy]phenyl]imidazole-4-sulfonamide
CID 86581116
N-cyclohexyl-3-[2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-methylsulfonylphenoxy]benzamide
CID 86582450
4-[2-[4-[(2,4-dimethylphenyl)methylamino]phenoxy]-5-methylsulfonylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 86581259
4-[2-(2,4-difluorophenoxy)-5-(oxetan-3-ylsulfonimidoyl)phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 135226946
4-[2-(3,4-difluorophenoxy)-5-nitrophenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 86721045
4-[2-(4-chloro-2-fluorophenoxy)-5-(ethylsulfonimidoyl)phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 135227198
N-[4-(2,4-difluorophenoxy)-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenyl]propanamide
CID 171637997
4-[2-(2,4-difluorophenoxy)-5-propan-2-ylsulfanylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 135226795
4-[5-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]-2-phenoxyphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 71621707
4-[2-[(1-amino-4-tricyclo[4.3.1.13,8]undecanyl)oxy]-5-methylsulfonylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 139550478
4-[5-(cyclopropylsulfonimidoyl)-2-(2,4-difluoroanilino)phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 135226786
N-[4-(4,4-difluorocyclohexyl)oxy-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenyl]methanesulfonamide
CID 71617461

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[3-[2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-methylsulfonylphenoxy]phenyl]benzenesulfonamide?
The IUPAC name of 3-fluoro-N-[3-[2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-methylsulfonylphenoxy]phenyl]benzenesulfonamide (CID 86582917) is 3-fluoro-N-[3-[2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-methylsulfonylphenoxy]phenyl]benzenesulfonamide.
What is the SMILES notation for 3-fluoro-N-[3-[2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-methylsulfonylphenoxy]phenyl]benzenesulfonamide?
The canonical SMILES for 3-fluoro-N-[3-[2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-methylsulfonylphenoxy]phenyl]benzenesulfonamide is Cn1cc(-c2cc(S(C)(=O)=O)ccc2Oc2cccc(NS(=O)(=O)c3cccc(F)c3)c2)c2cc[nH]c2c1=O.
What is the InChIKey of 3-fluoro-N-[3-[2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-methylsulfonylphenoxy]phenyl]benzenesulfonamide?
The InChIKey is LPEHNRWFTUPBAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN3O6S2/c1-31-16-24(22-11-12-29-26(22)27(31)32)23-15-20(38(2,33)34)9-10-25(23)37-19-7-4-6-18(14-19)30-39(35,36)21-8-3-5-17(28)13-21/h3-16,29-30H,1-2H3.
What are the key properties of 3-fluoro-N-[3-[2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-methylsulfonylphenoxy]phenyl]benzenesulfonamide?
3-fluoro-N-[3-[2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-methylsulfonylphenoxy]phenyl]benzenesulfonamide has a molecular weight of 567.62 g/mol, XLogP of 4.67, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[3-[2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-methylsulfonylphenoxy]phenyl]benzenesulfonamide is sourced from PubChem (CID 86582917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).