3-oxo-N-(2-phenylethyl)-4H-1,4-benzoxazine-6-sulfonamide

C16H16N2O4S — CID 4916035

IUPAC3-oxo-N-(2-phenylethyl)-4H-1,4-benzoxazine-6-sulfonamide
SMILESO=C1COc2ccc(S(=O)(=O)NCCc3ccccc3)cc2N1
InChIInChI=1S/C16H16N2O4S/c19-16-11-22-15-7-6-13(10-14(15)18-16)23(20,21)17-9-8-12-4-2-1-3-5-12/h1-7,10,17H,8-9,11H2,(H,18,19)
InChIKeyLRLPJDKFAJZRLX-UHFFFAOYSA-N
MW332.38 g/mol
LogP1.54
Rot. Bonds5

About 3-oxo-N-(2-phenylethyl)-4H-1,4-benzoxazine-6-sulfonamide

3-oxo-N-(2-phenylethyl)-4H-1,4-benzoxazine-6-sulfonamide (PubChem CID 4916035) has the molecular formula C16H16N2O4S and a molecular weight of 332.38 g/mol. Its IUPAC name is 3-oxo-N-(2-phenylethyl)-4H-1,4-benzoxazine-6-sulfonamide.

Molecular Properties

Compound Name3-oxo-N-(2-phenylethyl)-4H-1,4-benzoxazine-6-sulfonamide
PubChem CID4916035
Molecular FormulaC16H16N2O4S
Molecular Weight332.38 g/mol
Exact Mass332.08
IUPAC Name3-oxo-N-(2-phenylethyl)-4H-1,4-benzoxazine-6-sulfonamide
SMILESO=C1COc2ccc(S(=O)(=O)NCCc3ccccc3)cc2N1
InChIInChI=1S/C16H16N2O4S/c19-16-11-22-15-7-6-13(10-14(15)18-16)23(20,21)17-9-8-12-4-2-1-3-5-12/h1-7,10,17H,8-9,11H2,(H,18,19)
InChIKeyLRLPJDKFAJZRLX-UHFFFAOYSA-N
XLogP1.54
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-methoxy-3-piperazin-1-yl-N-(2-propan-2-ylphenyl)benzenesulfonamide
CID 17940224
N-benzyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-6-sulfonamide
CID 4916033
N,7-dimethyl-3-oxo-N-phenyl-3,4-dihydro-2H-1,4-benzoxazine-6-sulfonamide
CID 5295635
6-(1-Piperidinylsulfonyl)-2H-1,4-benzoxazin-3(4H)-one
CID 4172058
6-pyrrolidin-1-ylsulfonyl-4H-1,4-benzoxazin-3-one
CID 4916037
2-[6-(Azepane-1-sulfonyl)-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-YL]-N-benzyl-N-(propan-2-YL)acetamide
CID 16019762
2-{4-[(isopropylamino)sulfonyl]phenoxy}-N-1-naphthylacetamide
CID 1314065
N-{2-[4-(Methylsulfanyl)phenyl]ethyl}-2-[3-oxo-6-(pyrrolidine-1-sulfonyl)-3,4-dihydro-2H-1,4-benzoxazin-4-YL]acetamide
CID 16008205
3-oxo-N-((1r,4r)-4-(2-(4-(3-(trifluoromethyl)phenoxy)piperidin-1-yl)ethyl)cyclohexyl)-3,4-dihydro-2H-benzo[b][1,4]oxazine-6-sulfonamide
CID 44435098
4-methoxy-N-(2-methoxy-5-methylphenyl)-3-[(1-methylpiperidin-4-yl)amino]benzenesulfonamide
CID 49863190
N-[2-methoxy-5-[[6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]phenyl]-1-methylpiperidin-4-amine
CID 71451888
N-[5-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)-2-methoxyphenyl]-1-methylpiperidin-4-amine
CID 71455430

Frequently Asked Questions

What is the IUPAC name of 3-oxo-N-(2-phenylethyl)-4H-1,4-benzoxazine-6-sulfonamide?
The IUPAC name of 3-oxo-N-(2-phenylethyl)-4H-1,4-benzoxazine-6-sulfonamide (CID 4916035) is 3-oxo-N-(2-phenylethyl)-4H-1,4-benzoxazine-6-sulfonamide.
What is the SMILES notation for 3-oxo-N-(2-phenylethyl)-4H-1,4-benzoxazine-6-sulfonamide?
The canonical SMILES for 3-oxo-N-(2-phenylethyl)-4H-1,4-benzoxazine-6-sulfonamide is O=C1COc2ccc(S(=O)(=O)NCCc3ccccc3)cc2N1.
What is the InChIKey of 3-oxo-N-(2-phenylethyl)-4H-1,4-benzoxazine-6-sulfonamide?
The InChIKey is LRLPJDKFAJZRLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4S/c19-16-11-22-15-7-6-13(10-14(15)18-16)23(20,21)17-9-8-12-4-2-1-3-5-12/h1-7,10,17H,8-9,11H2,(H,18,19).
What are the key properties of 3-oxo-N-(2-phenylethyl)-4H-1,4-benzoxazine-6-sulfonamide?
3-oxo-N-(2-phenylethyl)-4H-1,4-benzoxazine-6-sulfonamide has a molecular weight of 332.38 g/mol, XLogP of 1.54, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-N-(2-phenylethyl)-4H-1,4-benzoxazine-6-sulfonamide is sourced from PubChem (CID 4916035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).