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

C28H24FN3O6S2 — CID 86580970

IUPAC4-fluoro-2-methyl-N-[3-[2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-methylsulfonylphenoxy]phenyl]benzenesulfonamide
SMILESCc1cc(F)ccc1S(=O)(=O)Nc1cccc(Oc2ccc(S(C)(=O)=O)cc2-c2cn(C)c(=O)c3[nH]ccc23)c1
InChIInChI=1S/C28H24FN3O6S2/c1-17-13-18(29)7-10-26(17)40(36,37)31-19-5-4-6-20(14-19)38-25-9-8-21(39(3,34)35)15-23(25)24-16-32(2)28(33)27-22(24)11-12-30-27/h4-16,30-31H,1-3H3
InChIKeyVHRZUPIXLSOEOM-UHFFFAOYSA-N
MW581.65 g/mol
LogP4.98
Rot. Bonds7

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

4-fluoro-2-methyl-N-[3-[2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-methylsulfonylphenoxy]phenyl]benzenesulfonamide (PubChem CID 86580970) has the molecular formula C28H24FN3O6S2 and a molecular weight of 581.65 g/mol. Its IUPAC name is 4-fluoro-2-methyl-N-[3-[2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-methylsulfonylphenoxy]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-2-methyl-N-[3-[2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-methylsulfonylphenoxy]phenyl]benzenesulfonamide
PubChem CID86580970
Molecular FormulaC28H24FN3O6S2
Molecular Weight581.65 g/mol
Exact Mass581.11
IUPAC Name4-fluoro-2-methyl-N-[3-[2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-methylsulfonylphenoxy]phenyl]benzenesulfonamide
SMILESCc1cc(F)ccc1S(=O)(=O)Nc1cccc(Oc2ccc(S(C)(=O)=O)cc2-c2cn(C)c(=O)c3[nH]ccc23)c1
InChIInChI=1S/C28H24FN3O6S2/c1-17-13-18(29)7-10-26(17)40(36,37)31-19-5-4-6-20(14-19)38-25-9-8-21(39(3,34)35)15-23(25)24-16-32(2)28(33)27-22(24)11-12-30-27/h4-16,30-31H,1-3H3
InChIKeyVHRZUPIXLSOEOM-UHFFFAOYSA-N
XLogP4.98
TPSA127.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.65
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-methyl-N-[3-[2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-methylsulfonylphenoxy]phenyl]benzenesulfonamide?
The IUPAC name of 4-fluoro-2-methyl-N-[3-[2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-methylsulfonylphenoxy]phenyl]benzenesulfonamide (CID 86580970) is 4-fluoro-2-methyl-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 4-fluoro-2-methyl-N-[3-[2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-methylsulfonylphenoxy]phenyl]benzenesulfonamide?
The canonical SMILES for 4-fluoro-2-methyl-N-[3-[2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-methylsulfonylphenoxy]phenyl]benzenesulfonamide is Cc1cc(F)ccc1S(=O)(=O)Nc1cccc(Oc2ccc(S(C)(=O)=O)cc2-c2cn(C)c(=O)c3[nH]ccc23)c1.
What is the InChIKey of 4-fluoro-2-methyl-N-[3-[2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-methylsulfonylphenoxy]phenyl]benzenesulfonamide?
The InChIKey is VHRZUPIXLSOEOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN3O6S2/c1-17-13-18(29)7-10-26(17)40(36,37)31-19-5-4-6-20(14-19)38-25-9-8-21(39(3,34)35)15-23(25)24-16-32(2)28(33)27-22(24)11-12-30-27/h4-16,30-31H,1-3H3.
What are the key properties of 4-fluoro-2-methyl-N-[3-[2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-methylsulfonylphenoxy]phenyl]benzenesulfonamide?
4-fluoro-2-methyl-N-[3-[2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-methylsulfonylphenoxy]phenyl]benzenesulfonamide has a molecular weight of 581.65 g/mol, XLogP of 4.98, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-methyl-N-[3-[2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-methylsulfonylphenoxy]phenyl]benzenesulfonamide is sourced from PubChem (CID 86580970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).