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

C18H20N2O4S — CID 16620678

IUPACN-(4-butylphenyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
SMILESCCCCc1ccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)CO3)cc1
InChIInChI=1S/C18H20N2O4S/c1-2-3-4-13-5-7-14(8-6-13)20-25(22,23)15-9-10-17-16(11-15)19-18(21)12-24-17/h5-11,20H,2-4,12H2,1H3,(H,19,21)
InChIKeyVYATYBVXYSPIFS-UHFFFAOYSA-N
MW360.44 g/mol
LogP3.16
Rot. Bonds6

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

N-(4-butylphenyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide (PubChem CID 16620678) has the molecular formula C18H20N2O4S and a molecular weight of 360.44 g/mol. Its IUPAC name is N-(4-butylphenyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide.

Molecular Properties

Compound NameN-(4-butylphenyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
PubChem CID16620678
Molecular FormulaC18H20N2O4S
Molecular Weight360.44 g/mol
Exact Mass360.11
IUPAC NameN-(4-butylphenyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
SMILESCCCCc1ccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)CO3)cc1
InChIInChI=1S/C18H20N2O4S/c1-2-3-4-13-5-7-14(8-6-13)20-25(22,23)15-9-10-17-16(11-15)19-18(21)12-24-17/h5-11,20H,2-4,12H2,1H3,(H,19,21)
InChIKeyVYATYBVXYSPIFS-UHFFFAOYSA-N
XLogP3.16
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-methyl-3-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]phenyl]urea
CID 46518720
N-ethyl-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 15943400
N-(3,4-dichlorophenyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 31699666
3-oxo-N-(2-oxo-1,3-dihydroindol-5-yl)-4H-1,4-benzoxazine-6-sulfonamide
CID 46962935
N-(3-oxo-4H-1,4-benzoxazin-6-yl)butane-1-sulfonamide
CID 110778091
3-oxo-N-[2-(4-propan-2-ylphenyl)ethyl]-4H-1,4-benzoxazine-6-sulfonamide
CID 17482231
N-[3-(ethylamino)propyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 43606655
3-oxo-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-yl-4H-1,4-benzoxazine-6-sulfonamide
CID 31703497
N-butyl-N-methyl-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 22548269
N-(2-aminobutyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 63732434
N-[2-(methylamino)ethyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 62658542
N-(3-acetylphenyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 22548261

Frequently Asked Questions

What is the IUPAC name of N-(4-butylphenyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide?
The IUPAC name of N-(4-butylphenyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide (CID 16620678) is N-(4-butylphenyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide.
What is the SMILES notation for N-(4-butylphenyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide?
The canonical SMILES for N-(4-butylphenyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide is CCCCc1ccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)CO3)cc1.
What is the InChIKey of N-(4-butylphenyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide?
The InChIKey is VYATYBVXYSPIFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4S/c1-2-3-4-13-5-7-14(8-6-13)20-25(22,23)15-9-10-17-16(11-15)19-18(21)12-24-17/h5-11,20H,2-4,12H2,1H3,(H,19,21).
What are the key properties of N-(4-butylphenyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide?
N-(4-butylphenyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide has a molecular weight of 360.44 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butylphenyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide is sourced from PubChem (CID 16620678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).