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

C21H18N2O4S — CID 16615812

IUPACN-(2-benzylphenyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
SMILESO=C1COc2ccc(S(=O)(=O)Nc3ccccc3Cc3ccccc3)cc2N1
InChIInChI=1S/C21H18N2O4S/c24-21-14-27-20-11-10-17(13-19(20)22-21)28(25,26)23-18-9-5-4-8-16(18)12-15-6-2-1-3-7-15/h1-11,13,23H,12,14H2,(H,22,24)
InChIKeyNDOMPKLFRCEXRT-UHFFFAOYSA-N
MW394.45 g/mol
LogP3.41
Rot. Bonds5

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

N-(2-benzylphenyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide (PubChem CID 16615812) has the molecular formula C21H18N2O4S and a molecular weight of 394.45 g/mol. Its IUPAC name is N-(2-benzylphenyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide.

Molecular Properties

Compound NameN-(2-benzylphenyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
PubChem CID16615812
Molecular FormulaC21H18N2O4S
Molecular Weight394.45 g/mol
Exact Mass394.10
IUPAC NameN-(2-benzylphenyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
SMILESO=C1COc2ccc(S(=O)(=O)Nc3ccccc3Cc3ccccc3)cc2N1
InChIInChI=1S/C21H18N2O4S/c24-21-14-27-20-11-10-17(13-19(20)22-21)28(25,26)23-18-9-5-4-8-16(18)12-15-6-2-1-3-7-15/h1-11,13,23H,12,14H2,(H,22,24)
InChIKeyNDOMPKLFRCEXRT-UHFFFAOYSA-N
XLogP3.41
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-methoxyphenyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 16615768
N-(2-ethylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-7-sulfonamide
CID 110759122
3-oxo-N-(2-propoxyphenyl)-4H-1,4-benzoxazine-6-sulfonamide
CID 16615861
3-oxo-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]-4H-1,4-benzoxazine-6-sulfonamide
CID 16621028
(2R)-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]-3-phenylpropanoic acid
CID 92863791
3-oxo-N-(2,3,4-trifluorophenyl)-4H-1,4-benzoxazine-6-sulfonamide
CID 18147171
N-[2-(methylamino)ethyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 62658542
N-(4-butylphenyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 16620678
3-oxo-N-(3-phenoxyphenyl)-4H-1,4-benzoxazine-6-sulfonamide
CID 51335151
N-ethyl-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 15943400
N-(2-fluoro-4-methylphenyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 16615807
3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]benzoic acid
CID 18230441

Frequently Asked Questions

What is the IUPAC name of N-(2-benzylphenyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide?
The IUPAC name of N-(2-benzylphenyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide (CID 16615812) is N-(2-benzylphenyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide.
What is the SMILES notation for N-(2-benzylphenyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide?
The canonical SMILES for N-(2-benzylphenyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide is O=C1COc2ccc(S(=O)(=O)Nc3ccccc3Cc3ccccc3)cc2N1.
What is the InChIKey of N-(2-benzylphenyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide?
The InChIKey is NDOMPKLFRCEXRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O4S/c24-21-14-27-20-11-10-17(13-19(20)22-21)28(25,26)23-18-9-5-4-8-16(18)12-15-6-2-1-3-7-15/h1-11,13,23H,12,14H2,(H,22,24).
What are the key properties of N-(2-benzylphenyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide?
N-(2-benzylphenyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide has a molecular weight of 394.45 g/mol, XLogP of 3.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzylphenyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide is sourced from PubChem (CID 16615812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).