8-[3-[2-(methylamino)ethyl]pyrrolo[3,2-b]pyridin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one

C18H18N4O4S — CID 44624710

IUPAC8-[3-[2-(methylamino)ethyl]pyrrolo[3,2-b]pyridin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
SMILESCNCCc1cn(S(=O)(=O)c2cccc3c2OCC(=O)N3)c2cccnc12
InChIInChI=1S/C18H18N4O4S/c1-19-9-7-12-10-22(14-5-3-8-20-17(12)14)27(24,25)15-6-2-4-13-18(15)26-11-16(23)21-13/h2-6,8,10,19H,7,9,11H2,1H3,(H,21,23)
InChIKeyJCPQMUJPWYVNQD-UHFFFAOYSA-N
MW386.43 g/mol
LogP1.37
Rot. Bonds5

About 8-[3-[2-(methylamino)ethyl]pyrrolo[3,2-b]pyridin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one

8-[3-[2-(methylamino)ethyl]pyrrolo[3,2-b]pyridin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one (PubChem CID 44624710) has the molecular formula C18H18N4O4S and a molecular weight of 386.43 g/mol. Its IUPAC name is 8-[3-[2-(methylamino)ethyl]pyrrolo[3,2-b]pyridin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name8-[3-[2-(methylamino)ethyl]pyrrolo[3,2-b]pyridin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
PubChem CID44624710
Molecular FormulaC18H18N4O4S
Molecular Weight386.43 g/mol
Exact Mass386.10
IUPAC Name8-[3-[2-(methylamino)ethyl]pyrrolo[3,2-b]pyridin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
SMILESCNCCc1cn(S(=O)(=O)c2cccc3c2OCC(=O)N3)c2cccnc12
InChIInChI=1S/C18H18N4O4S/c1-19-9-7-12-10-22(14-5-3-8-20-17(12)14)27(24,25)15-6-2-4-13-18(15)26-11-16(23)21-13/h2-6,8,10,19H,7,9,11H2,1H3,(H,21,23)
InChIKeyJCPQMUJPWYVNQD-UHFFFAOYSA-N
XLogP1.37
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 8-[3-[2-(methylamino)ethyl]pyrrolo[3,2-b]pyridin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one with MolForge

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Related Compounds

5-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]pyrrolo[3,2-b]pyridin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 44602663
7-[3-[2-(dimethylamino)ethyl]pyrrolo[3,2-b]pyridin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one;formic acid
CID 159098104
formic acid;6-[3-[2-(methylamino)ethyl]pyrrolo[3,2-b]pyridin-1-yl]sulfonyl-4H-chromen-3-one
CID 91220993
3-oxo-4H-1,4-benzoxazine-8-sulfonyl chloride
CID 55279078
5-(3-piperazin-1-ylpyrrolo[3,2-b]pyridin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one
CID 25193015
5-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]pyrrolo[3,2-b]pyridin-1-yl]sulfonyl-4H-chromen-3-one
CID 59161668
formic acid;2-[1-[3-[(3S)-3-methoxypyrrolidin-1-yl]phenyl]sulfonylpyrrolo[3,2-b]pyridin-3-yl]-N-methylethanamine
CID 159946943
8-ethyl-4H-1,4-benzoxazin-3-one
CID 68908542
2-[1-(2-chlorophenyl)sulfonylpyrrolo[3,2-b]pyridin-3-yl]ethyl N-tert-butylcarbamate
CID 90748027
N-methyl-2-quinolin-8-ylethanamine
CID 62549686
N,N-dimethyl-2-[1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonyl]pyrrolo[3,2-b]pyridin-3-yl]ethanamine
CID 44624863
8-(dimethylsulfamoylamino)-3-oxo-4H-1,4-benzoxazine
CID 110291818

Frequently Asked Questions

What is the IUPAC name of 8-[3-[2-(methylamino)ethyl]pyrrolo[3,2-b]pyridin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 8-[3-[2-(methylamino)ethyl]pyrrolo[3,2-b]pyridin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one (CID 44624710) is 8-[3-[2-(methylamino)ethyl]pyrrolo[3,2-b]pyridin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 8-[3-[2-(methylamino)ethyl]pyrrolo[3,2-b]pyridin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 8-[3-[2-(methylamino)ethyl]pyrrolo[3,2-b]pyridin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one is CNCCc1cn(S(=O)(=O)c2cccc3c2OCC(=O)N3)c2cccnc12.
What is the InChIKey of 8-[3-[2-(methylamino)ethyl]pyrrolo[3,2-b]pyridin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one?
The InChIKey is JCPQMUJPWYVNQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O4S/c1-19-9-7-12-10-22(14-5-3-8-20-17(12)14)27(24,25)15-6-2-4-13-18(15)26-11-16(23)21-13/h2-6,8,10,19H,7,9,11H2,1H3,(H,21,23).
What are the key properties of 8-[3-[2-(methylamino)ethyl]pyrrolo[3,2-b]pyridin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one?
8-[3-[2-(methylamino)ethyl]pyrrolo[3,2-b]pyridin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one has a molecular weight of 386.43 g/mol, XLogP of 1.37, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-[2-(methylamino)ethyl]pyrrolo[3,2-b]pyridin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 44624710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).