3-[(5-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]-N,N-dimethylbenzamide

C17H17FN2O4S — CID 71852831

IUPAC3-[(5-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(S(=O)(=O)N2CCOc3cccc(F)c32)c1
InChIInChI=1S/C17H17FN2O4S/c1-19(2)17(21)12-5-3-6-13(11-12)25(22,23)20-9-10-24-15-8-4-7-14(18)16(15)20/h3-8,11H,9-10H2,1-2H3
InChIKeySKLPNTKRNXYXOQ-UHFFFAOYSA-N
MW364.40 g/mol
LogP2.12
Rot. Bonds3

About 3-[(5-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]-N,N-dimethylbenzamide

3-[(5-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]-N,N-dimethylbenzamide (PubChem CID 71852831) has the molecular formula C17H17FN2O4S and a molecular weight of 364.40 g/mol. Its IUPAC name is 3-[(5-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[(5-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]-N,N-dimethylbenzamide
PubChem CID71852831
Molecular FormulaC17H17FN2O4S
Molecular Weight364.40 g/mol
Exact Mass364.09
IUPAC Name3-[(5-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(S(=O)(=O)N2CCOc3cccc(F)c32)c1
InChIInChI=1S/C17H17FN2O4S/c1-19(2)17(21)12-5-3-6-13(11-12)25(22,23)20-9-10-24-15-8-4-7-14(18)16(15)20/h3-8,11H,9-10H2,1-2H3
InChIKeySKLPNTKRNXYXOQ-UHFFFAOYSA-N
XLogP2.12
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-N,N-dimethylbenzamide;hydrochloride
CID 120665509
N,N-dimethyl-3-[(3R)-3-phenylpiperidin-1-yl]sulfonylbenzamide
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3-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)-N,N-dimethylbenzamide;hydrochloride
CID 119989345
N,N-dimethyl-3-(2-methylpiperazin-1-yl)sulfonylbenzamide;hydrochloride
CID 119969871
4-(3-chlorophenyl)sulfonyl-6-fluoro-2,3-dihydro-1,4-benzoxazine
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3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-N,N-dimethylbenzamide;hydrochloride
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3-[(3R,4R)-3-(dimethylamino)-4-methylsulfanylpyrrolidin-1-yl]sulfonyl-N,N-dimethylbenzamide
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N,N-dimethyl-3-(tribromomethylsulfonyl)benzamide;pyrrolidin-1-yl-[3-(tribromomethylsulfonyl)phenyl]methanone
CID 91282394
6-fluoro-4-(4-fluoro-3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine
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Frequently Asked Questions

What is the IUPAC name of 3-[(5-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]-N,N-dimethylbenzamide?
The IUPAC name of 3-[(5-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]-N,N-dimethylbenzamide (CID 71852831) is 3-[(5-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[(5-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[(5-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]-N,N-dimethylbenzamide is CN(C)C(=O)c1cccc(S(=O)(=O)N2CCOc3cccc(F)c32)c1.
What is the InChIKey of 3-[(5-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]-N,N-dimethylbenzamide?
The InChIKey is SKLPNTKRNXYXOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O4S/c1-19(2)17(21)12-5-3-6-13(11-12)25(22,23)20-9-10-24-15-8-4-7-14(18)16(15)20/h3-8,11H,9-10H2,1-2H3.
What are the key properties of 3-[(5-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]-N,N-dimethylbenzamide?
3-[(5-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]-N,N-dimethylbenzamide has a molecular weight of 364.40 g/mol, XLogP of 2.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 71852831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).