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

C27H21F2N3O6S2 — CID 86580810

IUPAC2,4-difluoro-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)c3ccc(F)cc3F)c2)c2cc[nH]c2c1=O
InChIInChI=1S/C27H21F2N3O6S2/c1-32-15-22(20-10-11-30-26(20)27(32)33)21-14-19(39(2,34)35)7-8-24(21)38-18-5-3-4-17(13-18)31-40(36,37)25-9-6-16(28)12-23(25)29/h3-15,30-31H,1-2H3
InChIKeyCFRLGGMTXXPCEL-UHFFFAOYSA-N
MW585.61 g/mol
LogP4.81
Rot. Bonds7

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

2,4-difluoro-N-[3-[2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-methylsulfonylphenoxy]phenyl]benzenesulfonamide (PubChem CID 86580810) has the molecular formula C27H21F2N3O6S2 and a molecular weight of 585.61 g/mol. Its IUPAC name is 2,4-difluoro-N-[3-[2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-methylsulfonylphenoxy]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name2,4-difluoro-N-[3-[2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-methylsulfonylphenoxy]phenyl]benzenesulfonamide
PubChem CID86580810
Molecular FormulaC27H21F2N3O6S2
Molecular Weight585.61 g/mol
Exact Mass585.08
IUPAC Name2,4-difluoro-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)c3ccc(F)cc3F)c2)c2cc[nH]c2c1=O
InChIInChI=1S/C27H21F2N3O6S2/c1-32-15-22(20-10-11-30-26(20)27(32)33)21-14-19(39(2,34)35)7-8-24(21)38-18-5-3-4-17(13-18)31-40(36,37)25-9-6-16(28)12-23(25)29/h3-15,30-31H,1-2H3
InChIKeyCFRLGGMTXXPCEL-UHFFFAOYSA-N
XLogP4.81
TPSA127.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.61
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-N-[3-[2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-methylsulfonylphenoxy]phenyl]benzenesulfonamide?
The IUPAC name of 2,4-difluoro-N-[3-[2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-methylsulfonylphenoxy]phenyl]benzenesulfonamide (CID 86580810) is 2,4-difluoro-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 2,4-difluoro-N-[3-[2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-methylsulfonylphenoxy]phenyl]benzenesulfonamide?
The canonical SMILES for 2,4-difluoro-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)c3ccc(F)cc3F)c2)c2cc[nH]c2c1=O.
What is the InChIKey of 2,4-difluoro-N-[3-[2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-methylsulfonylphenoxy]phenyl]benzenesulfonamide?
The InChIKey is CFRLGGMTXXPCEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F2N3O6S2/c1-32-15-22(20-10-11-30-26(20)27(32)33)21-14-19(39(2,34)35)7-8-24(21)38-18-5-3-4-17(13-18)31-40(36,37)25-9-6-16(28)12-23(25)29/h3-15,30-31H,1-2H3.
What are the key properties of 2,4-difluoro-N-[3-[2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-methylsulfonylphenoxy]phenyl]benzenesulfonamide?
2,4-difluoro-N-[3-[2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-methylsulfonylphenoxy]phenyl]benzenesulfonamide has a molecular weight of 585.61 g/mol, XLogP of 4.81, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-N-[3-[2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-methylsulfonylphenoxy]phenyl]benzenesulfonamide is sourced from PubChem (CID 86580810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).