2-[1-benzyl-4-[2-(methanesulfonamido)-2-oxoethoxy]-2-methylpyrrolo[3,2-c]pyridin-3-yl]-2-oxoacetamide

C20H20N4O6S — CID 16656939

IUPAC2-[1-benzyl-4-[2-(methanesulfonamido)-2-oxoethoxy]-2-methylpyrrolo[3,2-c]pyridin-3-yl]-2-oxoacetamide
SMILESCc1c(C(=O)C(N)=O)c2c(OCC(=O)NS(C)(=O)=O)nccc2n1Cc1ccccc1
InChIInChI=1S/C20H20N4O6S/c1-12-16(18(26)19(21)27)17-14(24(12)10-13-6-4-3-5-7-13)8-9-22-20(17)30-11-15(25)23-31(2,28)29/h3-9H,10-11H2,1-2H3,(H2,21,27)(H,23,25)
InChIKeyLHJORLSSSWIIEF-UHFFFAOYSA-N
MW444.47 g/mol
LogP0.52
Rot. Bonds8

About 2-[1-benzyl-4-[2-(methanesulfonamido)-2-oxoethoxy]-2-methylpyrrolo[3,2-c]pyridin-3-yl]-2-oxoacetamide

2-[1-benzyl-4-[2-(methanesulfonamido)-2-oxoethoxy]-2-methylpyrrolo[3,2-c]pyridin-3-yl]-2-oxoacetamide (PubChem CID 16656939) has the molecular formula C20H20N4O6S and a molecular weight of 444.47 g/mol. Its IUPAC name is 2-[1-benzyl-4-[2-(methanesulfonamido)-2-oxoethoxy]-2-methylpyrrolo[3,2-c]pyridin-3-yl]-2-oxoacetamide.

Molecular Properties

Compound Name2-[1-benzyl-4-[2-(methanesulfonamido)-2-oxoethoxy]-2-methylpyrrolo[3,2-c]pyridin-3-yl]-2-oxoacetamide
PubChem CID16656939
Molecular FormulaC20H20N4O6S
Molecular Weight444.47 g/mol
Exact Mass444.11
IUPAC Name2-[1-benzyl-4-[2-(methanesulfonamido)-2-oxoethoxy]-2-methylpyrrolo[3,2-c]pyridin-3-yl]-2-oxoacetamide
SMILESCc1c(C(=O)C(N)=O)c2c(OCC(=O)NS(C)(=O)=O)nccc2n1Cc1ccccc1
InChIInChI=1S/C20H20N4O6S/c1-12-16(18(26)19(21)27)17-14(24(12)10-13-6-4-3-5-7-13)8-9-22-20(17)30-11-15(25)23-31(2,28)29/h3-9H,10-11H2,1-2H3,(H2,21,27)(H,23,25)
InChIKeyLHJORLSSSWIIEF-UHFFFAOYSA-N
XLogP0.52
TPSA150.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.47
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-benzyl-4-[2-(methanesulfonamido)-2-oxoethoxy]-2-methylpyrrolo[3,2-c]pyridin-3-yl]-2-oxoacetamide?
The IUPAC name of 2-[1-benzyl-4-[2-(methanesulfonamido)-2-oxoethoxy]-2-methylpyrrolo[3,2-c]pyridin-3-yl]-2-oxoacetamide (CID 16656939) is 2-[1-benzyl-4-[2-(methanesulfonamido)-2-oxoethoxy]-2-methylpyrrolo[3,2-c]pyridin-3-yl]-2-oxoacetamide.
What is the SMILES notation for 2-[1-benzyl-4-[2-(methanesulfonamido)-2-oxoethoxy]-2-methylpyrrolo[3,2-c]pyridin-3-yl]-2-oxoacetamide?
The canonical SMILES for 2-[1-benzyl-4-[2-(methanesulfonamido)-2-oxoethoxy]-2-methylpyrrolo[3,2-c]pyridin-3-yl]-2-oxoacetamide is Cc1c(C(=O)C(N)=O)c2c(OCC(=O)NS(C)(=O)=O)nccc2n1Cc1ccccc1.
What is the InChIKey of 2-[1-benzyl-4-[2-(methanesulfonamido)-2-oxoethoxy]-2-methylpyrrolo[3,2-c]pyridin-3-yl]-2-oxoacetamide?
The InChIKey is LHJORLSSSWIIEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O6S/c1-12-16(18(26)19(21)27)17-14(24(12)10-13-6-4-3-5-7-13)8-9-22-20(17)30-11-15(25)23-31(2,28)29/h3-9H,10-11H2,1-2H3,(H2,21,27)(H,23,25).
What are the key properties of 2-[1-benzyl-4-[2-(methanesulfonamido)-2-oxoethoxy]-2-methylpyrrolo[3,2-c]pyridin-3-yl]-2-oxoacetamide?
2-[1-benzyl-4-[2-(methanesulfonamido)-2-oxoethoxy]-2-methylpyrrolo[3,2-c]pyridin-3-yl]-2-oxoacetamide has a molecular weight of 444.47 g/mol, XLogP of 0.52, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-benzyl-4-[2-(methanesulfonamido)-2-oxoethoxy]-2-methylpyrrolo[3,2-c]pyridin-3-yl]-2-oxoacetamide is sourced from PubChem (CID 16656939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).