4-(1,4-dimethylpyrazol-5-yl)sulfonyl-5-fluoro-2,3-dihydro-1,4-benzoxazine

C13H14FN3O3S — CID 167936464

IUPAC4-(1,4-dimethylpyrazol-5-yl)sulfonyl-5-fluoro-2,3-dihydro-1,4-benzoxazine
SMILESCc1cnn(C)c1S(=O)(=O)N1CCOc2cccc(F)c21
InChIInChI=1S/C13H14FN3O3S/c1-9-8-15-16(2)13(9)21(18,19)17-6-7-20-11-5-3-4-10(14)12(11)17/h3-5,8H,6-7H2,1-2H3
InChIKeyYWPXKSZFBLBEJK-UHFFFAOYSA-N
MW311.34 g/mol
LogP1.46
Rot. Bonds2

About 4-(1,4-dimethylpyrazol-5-yl)sulfonyl-5-fluoro-2,3-dihydro-1,4-benzoxazine

4-(1,4-dimethylpyrazol-5-yl)sulfonyl-5-fluoro-2,3-dihydro-1,4-benzoxazine (PubChem CID 167936464) has the molecular formula C13H14FN3O3S and a molecular weight of 311.34 g/mol. Its IUPAC name is 4-(1,4-dimethylpyrazol-5-yl)sulfonyl-5-fluoro-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name4-(1,4-dimethylpyrazol-5-yl)sulfonyl-5-fluoro-2,3-dihydro-1,4-benzoxazine
PubChem CID167936464
Molecular FormulaC13H14FN3O3S
Molecular Weight311.34 g/mol
Exact Mass311.07
IUPAC Name4-(1,4-dimethylpyrazol-5-yl)sulfonyl-5-fluoro-2,3-dihydro-1,4-benzoxazine
SMILESCc1cnn(C)c1S(=O)(=O)N1CCOc2cccc(F)c21
InChIInChI=1S/C13H14FN3O3S/c1-9-8-15-16(2)13(9)21(18,19)17-6-7-20-11-5-3-4-10(14)12(11)17/h3-5,8H,6-7H2,1-2H3
InChIKeyYWPXKSZFBLBEJK-UHFFFAOYSA-N
XLogP1.46
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(1,4-dimethylpyrazol-5-yl)sulfonyl-5-fluoro-2,3-dihydro-1,4-benzoxazine?
The IUPAC name of 4-(1,4-dimethylpyrazol-5-yl)sulfonyl-5-fluoro-2,3-dihydro-1,4-benzoxazine (CID 167936464) is 4-(1,4-dimethylpyrazol-5-yl)sulfonyl-5-fluoro-2,3-dihydro-1,4-benzoxazine.
What is the SMILES notation for 4-(1,4-dimethylpyrazol-5-yl)sulfonyl-5-fluoro-2,3-dihydro-1,4-benzoxazine?
The canonical SMILES for 4-(1,4-dimethylpyrazol-5-yl)sulfonyl-5-fluoro-2,3-dihydro-1,4-benzoxazine is Cc1cnn(C)c1S(=O)(=O)N1CCOc2cccc(F)c21.
What is the InChIKey of 4-(1,4-dimethylpyrazol-5-yl)sulfonyl-5-fluoro-2,3-dihydro-1,4-benzoxazine?
The InChIKey is YWPXKSZFBLBEJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O3S/c1-9-8-15-16(2)13(9)21(18,19)17-6-7-20-11-5-3-4-10(14)12(11)17/h3-5,8H,6-7H2,1-2H3.
What are the key properties of 4-(1,4-dimethylpyrazol-5-yl)sulfonyl-5-fluoro-2,3-dihydro-1,4-benzoxazine?
4-(1,4-dimethylpyrazol-5-yl)sulfonyl-5-fluoro-2,3-dihydro-1,4-benzoxazine has a molecular weight of 311.34 g/mol, XLogP of 1.46, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,4-dimethylpyrazol-5-yl)sulfonyl-5-fluoro-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 167936464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).