N-[3-(2-methylpyrimidin-4-yl)phenyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide

C19H16N4O4S — CID 39833657

IUPACN-[3-(2-methylpyrimidin-4-yl)phenyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
SMILESCc1nccc(-c2cccc(NS(=O)(=O)c3ccc4c(c3)NC(=O)CO4)c2)n1
InChIInChI=1S/C19H16N4O4S/c1-12-20-8-7-16(21-12)13-3-2-4-14(9-13)23-28(25,26)15-5-6-18-17(10-15)22-19(24)11-27-18/h2-10,23H,11H2,1H3,(H,22,24)
InChIKeyXYITZZBBBRFRPN-UHFFFAOYSA-N
MW396.43 g/mol
LogP2.58
Rot. Bonds4

About N-[3-(2-methylpyrimidin-4-yl)phenyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide

N-[3-(2-methylpyrimidin-4-yl)phenyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide (PubChem CID 39833657) has the molecular formula C19H16N4O4S and a molecular weight of 396.43 g/mol. Its IUPAC name is N-[3-(2-methylpyrimidin-4-yl)phenyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide.

Molecular Properties

Compound NameN-[3-(2-methylpyrimidin-4-yl)phenyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
PubChem CID39833657
Molecular FormulaC19H16N4O4S
Molecular Weight396.43 g/mol
Exact Mass396.09
IUPAC NameN-[3-(2-methylpyrimidin-4-yl)phenyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
SMILESCc1nccc(-c2cccc(NS(=O)(=O)c3ccc4c(c3)NC(=O)CO4)c2)n1
InChIInChI=1S/C19H16N4O4S/c1-12-20-8-7-16(21-12)13-3-2-4-14(9-13)23-28(25,26)15-5-6-18-17(10-15)22-19(24)11-27-18/h2-10,23H,11H2,1H3,(H,22,24)
InChIKeyXYITZZBBBRFRPN-UHFFFAOYSA-N
XLogP2.58
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.43
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-acetylphenyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 22548261
4-tert-butyl-N-[3-(2-methylpyrimidin-4-yl)phenyl]benzenesulfonamide
CID 3856814
N-(3-nitrophenyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 16615772
3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]benzoic acid
CID 18230441
N-(3,4-dichlorophenyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 31699666
3-oxo-N-(3-phenoxyphenyl)-4H-1,4-benzoxazine-6-sulfonamide
CID 51335151
N-[3-(2-methylpyrimidin-4-yl)phenyl]-4-(trifluoromethyl)benzenesulfonamide
CID 39833676
3-[[4-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 10475912
N-[3-(2-methylpyrimidin-4-yl)phenyl]-3,5-bis(trifluoromethyl)benzenesulfonamide
CID 2819593
3-oxo-N-(2-oxo-1,3-dihydroindol-5-yl)-4H-1,4-benzoxazine-6-sulfonamide
CID 46962935
N-(6-chloro-8-methylquinolin-5-yl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 42959937
N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide
CID 22109313

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-methylpyrimidin-4-yl)phenyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide?
The IUPAC name of N-[3-(2-methylpyrimidin-4-yl)phenyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide (CID 39833657) is N-[3-(2-methylpyrimidin-4-yl)phenyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide.
What is the SMILES notation for N-[3-(2-methylpyrimidin-4-yl)phenyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide?
The canonical SMILES for N-[3-(2-methylpyrimidin-4-yl)phenyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide is Cc1nccc(-c2cccc(NS(=O)(=O)c3ccc4c(c3)NC(=O)CO4)c2)n1.
What is the InChIKey of N-[3-(2-methylpyrimidin-4-yl)phenyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide?
The InChIKey is XYITZZBBBRFRPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O4S/c1-12-20-8-7-16(21-12)13-3-2-4-14(9-13)23-28(25,26)15-5-6-18-17(10-15)22-19(24)11-27-18/h2-10,23H,11H2,1H3,(H,22,24).
What are the key properties of N-[3-(2-methylpyrimidin-4-yl)phenyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide?
N-[3-(2-methylpyrimidin-4-yl)phenyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide has a molecular weight of 396.43 g/mol, XLogP of 2.58, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-methylpyrimidin-4-yl)phenyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide is sourced from PubChem (CID 39833657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).