6-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-ylsulfonyl)-4H-1,4-benzoxazin-3-one

C14H14N4O4S — CID 72906858

IUPAC6-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-ylsulfonyl)-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(S(=O)(=O)N3CCc4nc[nH]c4C3)cc2N1
InChIInChI=1S/C14H14N4O4S/c19-14-7-22-13-2-1-9(5-11(13)17-14)23(20,21)18-4-3-10-12(6-18)16-8-15-10/h1-2,5,8H,3-4,6-7H2,(H,15,16)(H,17,19)
InChIKeyNONKLFVJJVIVCW-UHFFFAOYSA-N
MW334.36 g/mol
LogP0.49
Rot. Bonds2

About 6-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-ylsulfonyl)-4H-1,4-benzoxazin-3-one

6-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-ylsulfonyl)-4H-1,4-benzoxazin-3-one (PubChem CID 72906858) has the molecular formula C14H14N4O4S and a molecular weight of 334.36 g/mol. Its IUPAC name is 6-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-ylsulfonyl)-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-ylsulfonyl)-4H-1,4-benzoxazin-3-one
PubChem CID72906858
Molecular FormulaC14H14N4O4S
Molecular Weight334.36 g/mol
Exact Mass334.07
IUPAC Name6-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-ylsulfonyl)-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(S(=O)(=O)N3CCc4nc[nH]c4C3)cc2N1
InChIInChI=1S/C14H14N4O4S/c19-14-7-22-13-2-1-9(5-11(13)17-14)23(20,21)18-4-3-10-12(6-18)16-8-15-10/h1-2,5,8H,3-4,6-7H2,(H,15,16)(H,17,19)
InChIKeyNONKLFVJJVIVCW-UHFFFAOYSA-N
XLogP0.49
TPSA104.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.36
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-ylsulfonyl)-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-ylsulfonyl)-4H-1,4-benzoxazin-3-one (CID 72906858) is 6-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-ylsulfonyl)-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-ylsulfonyl)-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-ylsulfonyl)-4H-1,4-benzoxazin-3-one is O=C1COc2ccc(S(=O)(=O)N3CCc4nc[nH]c4C3)cc2N1.
What is the InChIKey of 6-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-ylsulfonyl)-4H-1,4-benzoxazin-3-one?
The InChIKey is NONKLFVJJVIVCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O4S/c19-14-7-22-13-2-1-9(5-11(13)17-14)23(20,21)18-4-3-10-12(6-18)16-8-15-10/h1-2,5,8H,3-4,6-7H2,(H,15,16)(H,17,19).
What are the key properties of 6-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-ylsulfonyl)-4H-1,4-benzoxazin-3-one?
6-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-ylsulfonyl)-4H-1,4-benzoxazin-3-one has a molecular weight of 334.36 g/mol, XLogP of 0.49, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-ylsulfonyl)-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 72906858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).