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

C25H23N5O6S2 — CID 86581116

IUPAC1-methyl-N-[3-[2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-methylsulfonylphenoxy]phenyl]imidazole-4-sulfonamide
SMILESCn1cnc(S(=O)(=O)Nc2cccc(Oc3ccc(S(C)(=O)=O)cc3-c3cn(C)c(=O)c4[nH]ccc34)c2)c1
InChIInChI=1S/C25H23N5O6S2/c1-29-14-23(27-15-29)38(34,35)28-16-5-4-6-17(11-16)36-22-8-7-18(37(3,32)33)12-20(22)21-13-30(2)25(31)24-19(21)9-10-26-24/h4-15,26,28H,1-3H3
InChIKeyDEFQDYYCKIWOJZ-UHFFFAOYSA-N
MW553.62 g/mol
LogP3.26
Rot. Bonds7

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

1-methyl-N-[3-[2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-methylsulfonylphenoxy]phenyl]imidazole-4-sulfonamide (PubChem CID 86581116) has the molecular formula C25H23N5O6S2 and a molecular weight of 553.62 g/mol. Its IUPAC name is 1-methyl-N-[3-[2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-methylsulfonylphenoxy]phenyl]imidazole-4-sulfonamide.

Molecular Properties

Compound Name1-methyl-N-[3-[2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-methylsulfonylphenoxy]phenyl]imidazole-4-sulfonamide
PubChem CID86581116
Molecular FormulaC25H23N5O6S2
Molecular Weight553.62 g/mol
Exact Mass553.11
IUPAC Name1-methyl-N-[3-[2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-methylsulfonylphenoxy]phenyl]imidazole-4-sulfonamide
SMILESCn1cnc(S(=O)(=O)Nc2cccc(Oc3ccc(S(C)(=O)=O)cc3-c3cn(C)c(=O)c4[nH]ccc34)c2)c1
InChIInChI=1S/C25H23N5O6S2/c1-29-14-23(27-15-29)38(34,35)28-16-5-4-6-17(11-16)36-22-8-7-18(37(3,32)33)12-20(22)21-13-30(2)25(31)24-19(21)9-10-26-24/h4-15,26,28H,1-3H3
InChIKeyDEFQDYYCKIWOJZ-UHFFFAOYSA-N
XLogP3.26
TPSA145.15 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.62
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[3-[2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-methylsulfonylphenoxy]phenyl]imidazole-4-sulfonamide?
The IUPAC name of 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) is 1-methyl-N-[3-[2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-methylsulfonylphenoxy]phenyl]imidazole-4-sulfonamide.
What is the SMILES notation for 1-methyl-N-[3-[2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-methylsulfonylphenoxy]phenyl]imidazole-4-sulfonamide?
The canonical SMILES for 1-methyl-N-[3-[2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-methylsulfonylphenoxy]phenyl]imidazole-4-sulfonamide is Cn1cnc(S(=O)(=O)Nc2cccc(Oc3ccc(S(C)(=O)=O)cc3-c3cn(C)c(=O)c4[nH]ccc34)c2)c1.
What is the InChIKey of 1-methyl-N-[3-[2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-methylsulfonylphenoxy]phenyl]imidazole-4-sulfonamide?
The InChIKey is DEFQDYYCKIWOJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O6S2/c1-29-14-23(27-15-29)38(34,35)28-16-5-4-6-17(11-16)36-22-8-7-18(37(3,32)33)12-20(22)21-13-30(2)25(31)24-19(21)9-10-26-24/h4-15,26,28H,1-3H3.
What are the key properties of 1-methyl-N-[3-[2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-methylsulfonylphenoxy]phenyl]imidazole-4-sulfonamide?
1-methyl-N-[3-[2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-methylsulfonylphenoxy]phenyl]imidazole-4-sulfonamide has a molecular weight of 553.62 g/mol, XLogP of 3.26, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[3-[2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-methylsulfonylphenoxy]phenyl]imidazole-4-sulfonamide is sourced from PubChem (CID 86581116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).