N-benzyl-3-oxo-4H-1,4-benzoxazine-6-sulfonamide

C15H14N2O4S — CID 4916033

IUPACN-benzyl-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
SMILESO=C1COc2ccc(S(=O)(=O)NCc3ccccc3)cc2N1
InChIInChI=1S/C15H14N2O4S/c18-15-10-21-14-7-6-12(8-13(14)17-15)22(19,20)16-9-11-4-2-1-3-5-11/h1-8,16H,9-10H2,(H,17,18)
InChIKeyOVIHVADJIKKTJQ-UHFFFAOYSA-N
MW318.35 g/mol
LogP1.50
Rot. Bonds4

About N-benzyl-3-oxo-4H-1,4-benzoxazine-6-sulfonamide

N-benzyl-3-oxo-4H-1,4-benzoxazine-6-sulfonamide (PubChem CID 4916033) has the molecular formula C15H14N2O4S and a molecular weight of 318.35 g/mol. Its IUPAC name is N-benzyl-3-oxo-4H-1,4-benzoxazine-6-sulfonamide.

Molecular Properties

Compound NameN-benzyl-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
PubChem CID4916033
Molecular FormulaC15H14N2O4S
Molecular Weight318.35 g/mol
Exact Mass318.07
IUPAC NameN-benzyl-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
SMILESO=C1COc2ccc(S(=O)(=O)NCc3ccccc3)cc2N1
InChIInChI=1S/C15H14N2O4S/c18-15-10-21-14-7-6-12(8-13(14)17-15)22(19,20)16-9-11-4-2-1-3-5-11/h1-8,16H,9-10H2,(H,17,18)
InChIKeyOVIHVADJIKKTJQ-UHFFFAOYSA-N
XLogP1.50
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-oxo-N-(2-phenylethyl)-3,4-dihydro-2H-1,4-benzoxazine-6-sulfonamide
CID 4916035
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
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
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
N-[2-methoxy-5-[(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]-1-methylpiperidin-4-amine
CID 71455431
N-[5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-2-methoxyphenyl]-1-methylpiperidin-4-amine
CID 71457214
N-[5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-2-methoxyphenyl]piperidin-4-amine;hydrochloride
CID 71462617

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-oxo-4H-1,4-benzoxazine-6-sulfonamide?
The IUPAC name of N-benzyl-3-oxo-4H-1,4-benzoxazine-6-sulfonamide (CID 4916033) is N-benzyl-3-oxo-4H-1,4-benzoxazine-6-sulfonamide.
What is the SMILES notation for N-benzyl-3-oxo-4H-1,4-benzoxazine-6-sulfonamide?
The canonical SMILES for N-benzyl-3-oxo-4H-1,4-benzoxazine-6-sulfonamide is O=C1COc2ccc(S(=O)(=O)NCc3ccccc3)cc2N1.
What is the InChIKey of N-benzyl-3-oxo-4H-1,4-benzoxazine-6-sulfonamide?
The InChIKey is OVIHVADJIKKTJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O4S/c18-15-10-21-14-7-6-12(8-13(14)17-15)22(19,20)16-9-11-4-2-1-3-5-11/h1-8,16H,9-10H2,(H,17,18).
What are the key properties of N-benzyl-3-oxo-4H-1,4-benzoxazine-6-sulfonamide?
N-benzyl-3-oxo-4H-1,4-benzoxazine-6-sulfonamide has a molecular weight of 318.35 g/mol, XLogP of 1.50, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-oxo-4H-1,4-benzoxazine-6-sulfonamide is sourced from PubChem (CID 4916033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).