N-[3-(2-methyl-6-oxo-1H-pyrimidin-4-yl)cyclobutyl]-2,3-dihydro-1,4-benzodioxine-5-sulfonamide

C17H19N3O5S — CID 136665280

IUPACN-[3-(2-methyl-6-oxo-1H-pyrimidin-4-yl)cyclobutyl]-2,3-dihydro-1,4-benzodioxine-5-sulfonamide
SMILESCc1nc(C2CC(NS(=O)(=O)c3cccc4c3OCCO4)C2)cc(=O)[nH]1
InChIInChI=1S/C17H19N3O5S/c1-10-18-13(9-16(21)19-10)11-7-12(8-11)20-26(22,23)15-4-2-3-14-17(15)25-6-5-24-14/h2-4,9,11-12,20H,5-8H2,1H3,(H,18,19,21)
InChIKeyHLJNRYOARXXOFL-UHFFFAOYSA-N
MW377.42 g/mol
LogP1.07
Rot. Bonds4

About N-[3-(2-methyl-6-oxo-1H-pyrimidin-4-yl)cyclobutyl]-2,3-dihydro-1,4-benzodioxine-5-sulfonamide

N-[3-(2-methyl-6-oxo-1H-pyrimidin-4-yl)cyclobutyl]-2,3-dihydro-1,4-benzodioxine-5-sulfonamide (PubChem CID 136665280) has the molecular formula C17H19N3O5S and a molecular weight of 377.42 g/mol. Its IUPAC name is N-[3-(2-methyl-6-oxo-1H-pyrimidin-4-yl)cyclobutyl]-2,3-dihydro-1,4-benzodioxine-5-sulfonamide.

Molecular Properties

Compound NameN-[3-(2-methyl-6-oxo-1H-pyrimidin-4-yl)cyclobutyl]-2,3-dihydro-1,4-benzodioxine-5-sulfonamide
PubChem CID136665280
Molecular FormulaC17H19N3O5S
Molecular Weight377.42 g/mol
Exact Mass377.10
IUPAC NameN-[3-(2-methyl-6-oxo-1H-pyrimidin-4-yl)cyclobutyl]-2,3-dihydro-1,4-benzodioxine-5-sulfonamide
SMILESCc1nc(C2CC(NS(=O)(=O)c3cccc4c3OCCO4)C2)cc(=O)[nH]1
InChIInChI=1S/C17H19N3O5S/c1-10-18-13(9-16(21)19-10)11-7-12(8-11)20-26(22,23)15-4-2-3-14-17(15)25-6-5-24-14/h2-4,9,11-12,20H,5-8H2,1H3,(H,18,19,21)
InChIKeyHLJNRYOARXXOFL-UHFFFAOYSA-N
XLogP1.07
TPSA110.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2-methyl-6-oxo-1H-pyrimidin-4-yl)cyclobutyl]-2,3-dihydro-1,4-benzodioxine-5-sulfonamide?
The IUPAC name of N-[3-(2-methyl-6-oxo-1H-pyrimidin-4-yl)cyclobutyl]-2,3-dihydro-1,4-benzodioxine-5-sulfonamide (CID 136665280) is N-[3-(2-methyl-6-oxo-1H-pyrimidin-4-yl)cyclobutyl]-2,3-dihydro-1,4-benzodioxine-5-sulfonamide.
What is the SMILES notation for N-[3-(2-methyl-6-oxo-1H-pyrimidin-4-yl)cyclobutyl]-2,3-dihydro-1,4-benzodioxine-5-sulfonamide?
The canonical SMILES for N-[3-(2-methyl-6-oxo-1H-pyrimidin-4-yl)cyclobutyl]-2,3-dihydro-1,4-benzodioxine-5-sulfonamide is Cc1nc(C2CC(NS(=O)(=O)c3cccc4c3OCCO4)C2)cc(=O)[nH]1.
What is the InChIKey of N-[3-(2-methyl-6-oxo-1H-pyrimidin-4-yl)cyclobutyl]-2,3-dihydro-1,4-benzodioxine-5-sulfonamide?
The InChIKey is HLJNRYOARXXOFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O5S/c1-10-18-13(9-16(21)19-10)11-7-12(8-11)20-26(22,23)15-4-2-3-14-17(15)25-6-5-24-14/h2-4,9,11-12,20H,5-8H2,1H3,(H,18,19,21).
What are the key properties of N-[3-(2-methyl-6-oxo-1H-pyrimidin-4-yl)cyclobutyl]-2,3-dihydro-1,4-benzodioxine-5-sulfonamide?
N-[3-(2-methyl-6-oxo-1H-pyrimidin-4-yl)cyclobutyl]-2,3-dihydro-1,4-benzodioxine-5-sulfonamide has a molecular weight of 377.42 g/mol, XLogP of 1.07, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-methyl-6-oxo-1H-pyrimidin-4-yl)cyclobutyl]-2,3-dihydro-1,4-benzodioxine-5-sulfonamide is sourced from PubChem (CID 136665280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).