N-[4-[(2,4-dioxo-3,1-benzoxazin-1-yl)methyl]-2-pyridinyl]methanesulfonamide

C15H13N3O5S — CID 86615647

IUPACN-[4-[(2,4-dioxo-3,1-benzoxazin-1-yl)methyl]-2-pyridinyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cc(Cn2c(=O)oc(=O)c3ccccc32)ccn1
InChIInChI=1S/C15H13N3O5S/c1-24(21,22)17-13-8-10(6-7-16-13)9-18-12-5-3-2-4-11(12)14(19)23-15(18)20/h2-8H,9H2,1H3,(H,16,17)
InChIKeyXKKOYWSGJJQQAL-UHFFFAOYSA-N
MW347.35 g/mol
LogP0.77
Rot. Bonds4

About N-[4-[(2,4-dioxo-3,1-benzoxazin-1-yl)methyl]-2-pyridinyl]methanesulfonamide

N-[4-[(2,4-dioxo-3,1-benzoxazin-1-yl)methyl]-2-pyridinyl]methanesulfonamide (PubChem CID 86615647) has the molecular formula C15H13N3O5S and a molecular weight of 347.35 g/mol. Its IUPAC name is N-[4-[(2,4-dioxo-3,1-benzoxazin-1-yl)methyl]-2-pyridinyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[(2,4-dioxo-3,1-benzoxazin-1-yl)methyl]-2-pyridinyl]methanesulfonamide
PubChem CID86615647
Molecular FormulaC15H13N3O5S
Molecular Weight347.35 g/mol
Exact Mass347.06
IUPAC NameN-[4-[(2,4-dioxo-3,1-benzoxazin-1-yl)methyl]-2-pyridinyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cc(Cn2c(=O)oc(=O)c3ccccc32)ccn1
InChIInChI=1S/C15H13N3O5S/c1-24(21,22)17-13-8-10(6-7-16-13)9-18-12-5-3-2-4-11(12)14(19)23-15(18)20/h2-8H,9H2,1H3,(H,16,17)
InChIKeyXKKOYWSGJJQQAL-UHFFFAOYSA-N
XLogP0.77
TPSA111.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.35
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(2,4-dioxo-3,1-benzoxazin-1-yl)methyl]-2-pyridinyl]methanesulfonamide?
The IUPAC name of N-[4-[(2,4-dioxo-3,1-benzoxazin-1-yl)methyl]-2-pyridinyl]methanesulfonamide (CID 86615647) is N-[4-[(2,4-dioxo-3,1-benzoxazin-1-yl)methyl]-2-pyridinyl]methanesulfonamide.
What is the SMILES notation for N-[4-[(2,4-dioxo-3,1-benzoxazin-1-yl)methyl]-2-pyridinyl]methanesulfonamide?
The canonical SMILES for N-[4-[(2,4-dioxo-3,1-benzoxazin-1-yl)methyl]-2-pyridinyl]methanesulfonamide is CS(=O)(=O)Nc1cc(Cn2c(=O)oc(=O)c3ccccc32)ccn1.
What is the InChIKey of N-[4-[(2,4-dioxo-3,1-benzoxazin-1-yl)methyl]-2-pyridinyl]methanesulfonamide?
The InChIKey is XKKOYWSGJJQQAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O5S/c1-24(21,22)17-13-8-10(6-7-16-13)9-18-12-5-3-2-4-11(12)14(19)23-15(18)20/h2-8H,9H2,1H3,(H,16,17).
What are the key properties of N-[4-[(2,4-dioxo-3,1-benzoxazin-1-yl)methyl]-2-pyridinyl]methanesulfonamide?
N-[4-[(2,4-dioxo-3,1-benzoxazin-1-yl)methyl]-2-pyridinyl]methanesulfonamide has a molecular weight of 347.35 g/mol, XLogP of 0.77, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2,4-dioxo-3,1-benzoxazin-1-yl)methyl]-2-pyridinyl]methanesulfonamide is sourced from PubChem (CID 86615647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).