4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-6-fluoro-2,3-dihydro-1,4-benzoxazine

C13H14FN3O3S — CID 110639399

IUPAC4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-6-fluoro-2,3-dihydro-1,4-benzoxazine
SMILESCc1n[nH]c(C)c1S(=O)(=O)N1CCOc2ccc(F)cc21
InChIInChI=1S/C13H14FN3O3S/c1-8-13(9(2)16-15-8)21(18,19)17-5-6-20-12-4-3-10(14)7-11(12)17/h3-4,7H,5-6H2,1-2H3,(H,15,16)
InChIKeyPBEWMEUMXVJCMT-UHFFFAOYSA-N
MW311.34 g/mol
LogP1.75
Rot. Bonds2

About 4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-6-fluoro-2,3-dihydro-1,4-benzoxazine

4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-6-fluoro-2,3-dihydro-1,4-benzoxazine (PubChem CID 110639399) has the molecular formula C13H14FN3O3S and a molecular weight of 311.34 g/mol. Its IUPAC name is 4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-6-fluoro-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-6-fluoro-2,3-dihydro-1,4-benzoxazine
PubChem CID110639399
Molecular FormulaC13H14FN3O3S
Molecular Weight311.34 g/mol
Exact Mass311.07
IUPAC Name4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-6-fluoro-2,3-dihydro-1,4-benzoxazine
SMILESCc1n[nH]c(C)c1S(=O)(=O)N1CCOc2ccc(F)cc21
InChIInChI=1S/C13H14FN3O3S/c1-8-13(9(2)16-15-8)21(18,19)17-5-6-20-12-4-3-10(14)7-11(12)17/h3-4,7H,5-6H2,1-2H3,(H,15,16)
InChIKeyPBEWMEUMXVJCMT-UHFFFAOYSA-N
XLogP1.75
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-6-fluoro-2,3-dihydro-1,4-benzoxazine?
The IUPAC name of 4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-6-fluoro-2,3-dihydro-1,4-benzoxazine (CID 110639399) is 4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-6-fluoro-2,3-dihydro-1,4-benzoxazine.
What is the SMILES notation for 4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-6-fluoro-2,3-dihydro-1,4-benzoxazine?
The canonical SMILES for 4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-6-fluoro-2,3-dihydro-1,4-benzoxazine is Cc1n[nH]c(C)c1S(=O)(=O)N1CCOc2ccc(F)cc21.
What is the InChIKey of 4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-6-fluoro-2,3-dihydro-1,4-benzoxazine?
The InChIKey is PBEWMEUMXVJCMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O3S/c1-8-13(9(2)16-15-8)21(18,19)17-5-6-20-12-4-3-10(14)7-11(12)17/h3-4,7H,5-6H2,1-2H3,(H,15,16).
What are the key properties of 4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-6-fluoro-2,3-dihydro-1,4-benzoxazine?
4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-6-fluoro-2,3-dihydro-1,4-benzoxazine has a molecular weight of 311.34 g/mol, XLogP of 1.75, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-6-fluoro-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 110639399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).