(2S)-N-[(2,5-dimethylpyrazol-3-yl)methyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-6-sulfonamide

C15H18N4O4S — CID 100831049

IUPAC(2S)-N-[(2,5-dimethylpyrazol-3-yl)methyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
SMILESCc1cc(CNS(=O)(=O)c2ccc3c(c2)NC(=O)[C@H](C)O3)n(C)n1
InChIInChI=1S/C15H18N4O4S/c1-9-6-11(19(3)18-9)8-16-24(21,22)12-4-5-14-13(7-12)17-15(20)10(2)23-14/h4-7,10,16H,8H2,1-3H3,(H,17,20)/t10-/m0/s1
InChIKeyBIMAHKOPFSDVAS-JTQLQIEISA-N
MW350.40 g/mol
LogP0.93
Rot. Bonds4

About (2S)-N-[(2,5-dimethylpyrazol-3-yl)methyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-6-sulfonamide

(2S)-N-[(2,5-dimethylpyrazol-3-yl)methyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-6-sulfonamide (PubChem CID 100831049) has the molecular formula C15H18N4O4S and a molecular weight of 350.40 g/mol. Its IUPAC name is (2S)-N-[(2,5-dimethylpyrazol-3-yl)methyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-6-sulfonamide.

Molecular Properties

Compound Name(2S)-N-[(2,5-dimethylpyrazol-3-yl)methyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
PubChem CID100831049
Molecular FormulaC15H18N4O4S
Molecular Weight350.40 g/mol
Exact Mass350.10
IUPAC Name(2S)-N-[(2,5-dimethylpyrazol-3-yl)methyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
SMILESCc1cc(CNS(=O)(=O)c2ccc3c(c2)NC(=O)[C@H](C)O3)n(C)n1
InChIInChI=1S/C15H18N4O4S/c1-9-6-11(19(3)18-9)8-16-24(21,22)12-4-5-14-13(7-12)17-15(20)10(2)23-14/h4-7,10,16H,8H2,1-3H3,(H,17,20)/t10-/m0/s1
InChIKeyBIMAHKOPFSDVAS-JTQLQIEISA-N
XLogP0.93
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-N-[(2,5-dimethylpyrazol-3-yl)methyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-6-sulfonamide with MolForge

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Related Compounds

(2R)-N-[(2,5-dimethylpyrazol-3-yl)methyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 100831048
2-methyl-3-oxo-N-(pyridin-3-ylmethyl)-4H-1,4-benzoxazine-6-sulfonamide
CID 46962904
N,2-dimethyl-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 82355229
(2R)-N-(3-methoxypropyl)-2-methyl-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 51497441
(2R)-2-methyl-N-(4-methyl-2-pyridinyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 25301090
N-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]benzenesulfonamide
CID 110783688
(2S)-2-methyl-3-oxo-N-(2-oxo-2-piperidin-1-ylethyl)-4H-1,4-benzoxazine-6-sulfonamide
CID 100831044
2-butyl-N-(2,5-dimethylpyrazol-3-yl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 119055589
2-methyl-6-propylsulfonyl-4H-1,4-benzoxazin-3-one
CID 82233482
2-methyl-3-oxo-N-(3-oxo-3-pyrrolidin-1-ylpropyl)-4H-1,4-benzoxazine-6-sulfonamide
CID 110211013
(2R)-2-methyl-N-(2-methylpropyl)-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 124853126
(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)-N-[(2,5-dimethylpyrazol-3-yl)methyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-6-sulfonamide?
The IUPAC name of (2S)-N-[(2,5-dimethylpyrazol-3-yl)methyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-6-sulfonamide (CID 100831049) is (2S)-N-[(2,5-dimethylpyrazol-3-yl)methyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-6-sulfonamide.
What is the SMILES notation for (2S)-N-[(2,5-dimethylpyrazol-3-yl)methyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-6-sulfonamide?
The canonical SMILES for (2S)-N-[(2,5-dimethylpyrazol-3-yl)methyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-6-sulfonamide is Cc1cc(CNS(=O)(=O)c2ccc3c(c2)NC(=O)[C@H](C)O3)n(C)n1.
What is the InChIKey of (2S)-N-[(2,5-dimethylpyrazol-3-yl)methyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-6-sulfonamide?
The InChIKey is BIMAHKOPFSDVAS-JTQLQIEISA-N. The full InChI is InChI=1S/C15H18N4O4S/c1-9-6-11(19(3)18-9)8-16-24(21,22)12-4-5-14-13(7-12)17-15(20)10(2)23-14/h4-7,10,16H,8H2,1-3H3,(H,17,20)/t10-/m0/s1.
What are the key properties of (2S)-N-[(2,5-dimethylpyrazol-3-yl)methyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-6-sulfonamide?
(2S)-N-[(2,5-dimethylpyrazol-3-yl)methyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-6-sulfonamide has a molecular weight of 350.40 g/mol, XLogP of 0.93, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2,5-dimethylpyrazol-3-yl)methyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-6-sulfonamide is sourced from PubChem (CID 100831049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).