(2S)-2-methyl-N-(1-methylpyrazol-4-yl)-3-oxo-4H-1,4-benzoxazine-7-sulfonamide

C13H14N4O4S — CID 124842502

IUPAC(2S)-2-methyl-N-(1-methylpyrazol-4-yl)-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
SMILESC[C@@H]1Oc2cc(S(=O)(=O)Nc3cnn(C)c3)ccc2NC1=O
InChIInChI=1S/C13H14N4O4S/c1-8-13(18)15-11-4-3-10(5-12(11)21-8)22(19,20)16-9-6-14-17(2)7-9/h3-8,16H,1-2H3,(H,15,18)/t8-/m0/s1
InChIKeyCGKUGMYBUDTPHB-QMMMGPOBSA-N
MW322.35 g/mol
LogP0.94
Rot. Bonds3

About (2S)-2-methyl-N-(1-methylpyrazol-4-yl)-3-oxo-4H-1,4-benzoxazine-7-sulfonamide

(2S)-2-methyl-N-(1-methylpyrazol-4-yl)-3-oxo-4H-1,4-benzoxazine-7-sulfonamide (PubChem CID 124842502) has the molecular formula C13H14N4O4S and a molecular weight of 322.35 g/mol. Its IUPAC name is (2S)-2-methyl-N-(1-methylpyrazol-4-yl)-3-oxo-4H-1,4-benzoxazine-7-sulfonamide.

Molecular Properties

Compound Name(2S)-2-methyl-N-(1-methylpyrazol-4-yl)-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
PubChem CID124842502
Molecular FormulaC13H14N4O4S
Molecular Weight322.35 g/mol
Exact Mass322.07
IUPAC Name(2S)-2-methyl-N-(1-methylpyrazol-4-yl)-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
SMILESC[C@@H]1Oc2cc(S(=O)(=O)Nc3cnn(C)c3)ccc2NC1=O
InChIInChI=1S/C13H14N4O4S/c1-8-13(18)15-11-4-3-10(5-12(11)21-8)22(19,20)16-9-6-14-17(2)7-9/h3-8,16H,1-2H3,(H,15,18)/t8-/m0/s1
InChIKeyCGKUGMYBUDTPHB-QMMMGPOBSA-N
XLogP0.94
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.35
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 171138533
N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 8844810
(2R)-2-methyl-N-(2-methylpropyl)-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 124853126
(2S)-7-(azepan-1-ylsulfonyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 124854790
N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide
CID 8844859
3,4-difluoro-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]benzenesulfonamide
CID 8844849
4-bromo-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]benzenesulfonamide
CID 25346604
(2S)-2-methyl-7-(4-methylsulfonylpiperazin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one
CID 124853473
N,2-dimethyl-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 82355229
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]benzamide
CID 41143956
4-hydroxy-N-(1-methylpyrazol-4-yl)benzenesulfonamide
CID 43535283
(2S)-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 100831027

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-N-(1-methylpyrazol-4-yl)-3-oxo-4H-1,4-benzoxazine-7-sulfonamide?
The IUPAC name of (2S)-2-methyl-N-(1-methylpyrazol-4-yl)-3-oxo-4H-1,4-benzoxazine-7-sulfonamide (CID 124842502) is (2S)-2-methyl-N-(1-methylpyrazol-4-yl)-3-oxo-4H-1,4-benzoxazine-7-sulfonamide.
What is the SMILES notation for (2S)-2-methyl-N-(1-methylpyrazol-4-yl)-3-oxo-4H-1,4-benzoxazine-7-sulfonamide?
The canonical SMILES for (2S)-2-methyl-N-(1-methylpyrazol-4-yl)-3-oxo-4H-1,4-benzoxazine-7-sulfonamide is C[C@@H]1Oc2cc(S(=O)(=O)Nc3cnn(C)c3)ccc2NC1=O.
What is the InChIKey of (2S)-2-methyl-N-(1-methylpyrazol-4-yl)-3-oxo-4H-1,4-benzoxazine-7-sulfonamide?
The InChIKey is CGKUGMYBUDTPHB-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H14N4O4S/c1-8-13(18)15-11-4-3-10(5-12(11)21-8)22(19,20)16-9-6-14-17(2)7-9/h3-8,16H,1-2H3,(H,15,18)/t8-/m0/s1.
What are the key properties of (2S)-2-methyl-N-(1-methylpyrazol-4-yl)-3-oxo-4H-1,4-benzoxazine-7-sulfonamide?
(2S)-2-methyl-N-(1-methylpyrazol-4-yl)-3-oxo-4H-1,4-benzoxazine-7-sulfonamide has a molecular weight of 322.35 g/mol, XLogP of 0.94, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-N-(1-methylpyrazol-4-yl)-3-oxo-4H-1,4-benzoxazine-7-sulfonamide is sourced from PubChem (CID 124842502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).