N-[3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-(oxan-4-yloxy)phenyl]ethanesulfonamide

C21H25N3O5S — CID 71616874

IUPACN-[3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-(oxan-4-yloxy)phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(OC2CCOCC2)c(-c2cn(C)c(=O)c3[nH]ccc23)c1
InChIInChI=1S/C21H25N3O5S/c1-3-30(26,27)23-14-4-5-19(29-15-7-10-28-11-8-15)17(12-14)18-13-24(2)21(25)20-16(18)6-9-22-20/h4-6,9,12-13,15,22-23H,3,7-8,10-11H2,1-2H3
InChIKeyJIJWTCHBAPFVMX-UHFFFAOYSA-N
MW431.51 g/mol
LogP2.85
Rot. Bonds6

About N-[3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-(oxan-4-yloxy)phenyl]ethanesulfonamide

N-[3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-(oxan-4-yloxy)phenyl]ethanesulfonamide (PubChem CID 71616874) has the molecular formula C21H25N3O5S and a molecular weight of 431.51 g/mol. Its IUPAC name is N-[3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-(oxan-4-yloxy)phenyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-(oxan-4-yloxy)phenyl]ethanesulfonamide
PubChem CID71616874
Molecular FormulaC21H25N3O5S
Molecular Weight431.51 g/mol
Exact Mass431.15
IUPAC NameN-[3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-(oxan-4-yloxy)phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(OC2CCOCC2)c(-c2cn(C)c(=O)c3[nH]ccc23)c1
InChIInChI=1S/C21H25N3O5S/c1-3-30(26,27)23-14-4-5-19(29-15-7-10-28-11-8-15)17(12-14)18-13-24(2)21(25)20-16(18)6-9-22-20/h4-6,9,12-13,15,22-23H,3,7-8,10-11H2,1-2H3
InChIKeyJIJWTCHBAPFVMX-UHFFFAOYSA-N
XLogP2.85
TPSA102.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-(oxan-4-yloxy)phenyl]ethanesulfonamide?
The IUPAC name of N-[3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-(oxan-4-yloxy)phenyl]ethanesulfonamide (CID 71616874) is N-[3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-(oxan-4-yloxy)phenyl]ethanesulfonamide.
What is the SMILES notation for N-[3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-(oxan-4-yloxy)phenyl]ethanesulfonamide?
The canonical SMILES for N-[3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-(oxan-4-yloxy)phenyl]ethanesulfonamide is CCS(=O)(=O)Nc1ccc(OC2CCOCC2)c(-c2cn(C)c(=O)c3[nH]ccc23)c1.
What is the InChIKey of N-[3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-(oxan-4-yloxy)phenyl]ethanesulfonamide?
The InChIKey is JIJWTCHBAPFVMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O5S/c1-3-30(26,27)23-14-4-5-19(29-15-7-10-28-11-8-15)17(12-14)18-13-24(2)21(25)20-16(18)6-9-22-20/h4-6,9,12-13,15,22-23H,3,7-8,10-11H2,1-2H3.
What are the key properties of N-[3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-(oxan-4-yloxy)phenyl]ethanesulfonamide?
N-[3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-(oxan-4-yloxy)phenyl]ethanesulfonamide has a molecular weight of 431.51 g/mol, XLogP of 2.85, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-(oxan-4-yloxy)phenyl]ethanesulfonamide is sourced from PubChem (CID 71616874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).