5-[(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]-2-methylpyridine-3-carbonitrile

C15H12FN3O3S — CID 167755687

IUPAC5-[(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]-2-methylpyridine-3-carbonitrile
SMILESCc1ncc(S(=O)(=O)N2CCOc3cc(F)ccc32)cc1C#N
InChIInChI=1S/C15H12FN3O3S/c1-10-11(8-17)6-13(9-18-10)23(20,21)19-4-5-22-15-7-12(16)2-3-14(15)19/h2-3,6-7,9H,4-5H2,1H3
InChIKeyRBRNARCTAOZFHR-UHFFFAOYSA-N
MW333.34 g/mol
LogP1.99
Rot. Bonds2

About 5-[(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]-2-methylpyridine-3-carbonitrile

5-[(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]-2-methylpyridine-3-carbonitrile (PubChem CID 167755687) has the molecular formula C15H12FN3O3S and a molecular weight of 333.34 g/mol. Its IUPAC name is 5-[(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]-2-methylpyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]-2-methylpyridine-3-carbonitrile
PubChem CID167755687
Molecular FormulaC15H12FN3O3S
Molecular Weight333.34 g/mol
Exact Mass333.06
IUPAC Name5-[(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]-2-methylpyridine-3-carbonitrile
SMILESCc1ncc(S(=O)(=O)N2CCOc3cc(F)ccc32)cc1C#N
InChIInChI=1S/C15H12FN3O3S/c1-10-11(8-17)6-13(9-18-10)23(20,21)19-4-5-22-15-7-12(16)2-3-14(15)19/h2-3,6-7,9H,4-5H2,1H3
InChIKeyRBRNARCTAOZFHR-UHFFFAOYSA-N
XLogP1.99
TPSA83.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]-2-methylpyridine-3-carbonitrile?
The IUPAC name of 5-[(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]-2-methylpyridine-3-carbonitrile (CID 167755687) is 5-[(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]-2-methylpyridine-3-carbonitrile.
What is the SMILES notation for 5-[(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]-2-methylpyridine-3-carbonitrile?
The canonical SMILES for 5-[(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]-2-methylpyridine-3-carbonitrile is Cc1ncc(S(=O)(=O)N2CCOc3cc(F)ccc32)cc1C#N.
What is the InChIKey of 5-[(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]-2-methylpyridine-3-carbonitrile?
The InChIKey is RBRNARCTAOZFHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FN3O3S/c1-10-11(8-17)6-13(9-18-10)23(20,21)19-4-5-22-15-7-12(16)2-3-14(15)19/h2-3,6-7,9H,4-5H2,1H3.
What are the key properties of 5-[(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]-2-methylpyridine-3-carbonitrile?
5-[(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]-2-methylpyridine-3-carbonitrile has a molecular weight of 333.34 g/mol, XLogP of 1.99, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]-2-methylpyridine-3-carbonitrile is sourced from PubChem (CID 167755687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).