7-[3-[2-(dimethylamino)ethyl]pyrrolo[3,2-b]pyridin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one;formic acid

C20H22N4O6S — CID 159098104

IUPAC7-[3-[2-(dimethylamino)ethyl]pyrrolo[3,2-b]pyridin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one;formic acid
SMILESCN(C)CCc1cn(S(=O)(=O)c2ccc3c(c2)OCC(=O)N3)c2cccnc12.O=CO
InChIInChI=1S/C19H20N4O4S.CH2O2/c1-22(2)9-7-13-11-23(16-4-3-8-20-19(13)16)28(25,26)14-5-6-15-17(10-14)27-12-18(24)21-15;2-1-3/h3-6,8,10-11H,7,9,12H2,1-2H3,(H,21,24);1H,(H,2,3)
InChIKeyKCXSJHDLCUCODJ-UHFFFAOYSA-N
MW446.49 g/mol
LogP1.41
Rot. Bonds5

About 7-[3-[2-(dimethylamino)ethyl]pyrrolo[3,2-b]pyridin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one;formic acid

7-[3-[2-(dimethylamino)ethyl]pyrrolo[3,2-b]pyridin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one;formic acid (PubChem CID 159098104) has the molecular formula C20H22N4O6S and a molecular weight of 446.49 g/mol. Its IUPAC name is 7-[3-[2-(dimethylamino)ethyl]pyrrolo[3,2-b]pyridin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one;formic acid.

Molecular Properties

Compound Name7-[3-[2-(dimethylamino)ethyl]pyrrolo[3,2-b]pyridin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one;formic acid
PubChem CID159098104
Molecular FormulaC20H22N4O6S
Molecular Weight446.49 g/mol
Exact Mass446.13
IUPAC Name7-[3-[2-(dimethylamino)ethyl]pyrrolo[3,2-b]pyridin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one;formic acid
SMILESCN(C)CCc1cn(S(=O)(=O)c2ccc3c(c2)OCC(=O)N3)c2cccnc12.O=CO
InChIInChI=1S/C19H20N4O4S.CH2O2/c1-22(2)9-7-13-11-23(16-4-3-8-20-19(13)16)28(25,26)14-5-6-15-17(10-14)27-12-18(24)21-15;2-1-3/h3-6,8,10-11H,7,9,12H2,1-2H3,(H,21,24);1H,(H,2,3)
InChIKeyKCXSJHDLCUCODJ-UHFFFAOYSA-N
XLogP1.41
TPSA130.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.49
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N,N-dimethyl-2-[1-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]pyrrolo[3,2-b]pyridin-3-yl]ethanamine;formic acid
CID 159561874
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
formic acid;6-[3-[2-(methylamino)ethyl]pyrrolo[3,2-b]pyridin-1-yl]sulfonyl-4H-chromen-3-one
CID 91220993
8-[3-[2-(methylamino)ethyl]pyrrolo[3,2-b]pyridin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 44624710
2-[1-[4-(3-methoxypyrrolidin-1-yl)phenyl]sulfonylpyrrolo[3,2-b]pyridin-3-yl]-N,N-dimethylethanamine
CID 44624500
formic acid;2-[1-[3-[(3S)-3-methoxypyrrolidin-1-yl]phenyl]sulfonylpyrrolo[3,2-b]pyridin-3-yl]-N-methylethanamine
CID 159946943
5-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]pyrrolo[3,2-b]pyridin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 44602663
2-[1-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)sulfonylpyrrolo[3,2-b]pyridin-3-yl]-N,N-dimethylethanamine
CID 59176261
7-[3-(2-aminoethyl)pyrrolo[3,2-b]pyridin-1-yl]sulfonyl-1H-naphthalen-2-one
CID 59176286
1-(benzenesulfonyl)-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]pyrrolo[3,2-b]pyridine;formic acid
CID 157153001
N-butyl-N-methyl-1-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-4-carboxamide
CID 126458797
7-(4-butan-2-ylpiperazin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one
CID 126460332

Frequently Asked Questions

What is the IUPAC name of 7-[3-[2-(dimethylamino)ethyl]pyrrolo[3,2-b]pyridin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one;formic acid?
The IUPAC name of 7-[3-[2-(dimethylamino)ethyl]pyrrolo[3,2-b]pyridin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one;formic acid (CID 159098104) is 7-[3-[2-(dimethylamino)ethyl]pyrrolo[3,2-b]pyridin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one;formic acid.
What is the SMILES notation for 7-[3-[2-(dimethylamino)ethyl]pyrrolo[3,2-b]pyridin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one;formic acid?
The canonical SMILES for 7-[3-[2-(dimethylamino)ethyl]pyrrolo[3,2-b]pyridin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one;formic acid is CN(C)CCc1cn(S(=O)(=O)c2ccc3c(c2)OCC(=O)N3)c2cccnc12.O=CO.
What is the InChIKey of 7-[3-[2-(dimethylamino)ethyl]pyrrolo[3,2-b]pyridin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one;formic acid?
The InChIKey is KCXSJHDLCUCODJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O4S.CH2O2/c1-22(2)9-7-13-11-23(16-4-3-8-20-19(13)16)28(25,26)14-5-6-15-17(10-14)27-12-18(24)21-15;2-1-3/h3-6,8,10-11H,7,9,12H2,1-2H3,(H,21,24);1H,(H,2,3).
What are the key properties of 7-[3-[2-(dimethylamino)ethyl]pyrrolo[3,2-b]pyridin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one;formic acid?
7-[3-[2-(dimethylamino)ethyl]pyrrolo[3,2-b]pyridin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one;formic acid has a molecular weight of 446.49 g/mol, XLogP of 1.41, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[2-(dimethylamino)ethyl]pyrrolo[3,2-b]pyridin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one;formic acid is sourced from PubChem (CID 159098104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).