2-butyl-N-(2,5-dimethylpyrazol-3-yl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide

C17H22N4O4S — CID 119055589

IUPAC2-butyl-N-(2,5-dimethylpyrazol-3-yl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
SMILESCCCCC1Oc2ccc(S(=O)(=O)Nc3cc(C)nn3C)cc2NC1=O
InChIInChI=1S/C17H22N4O4S/c1-4-5-6-15-17(22)18-13-10-12(7-8-14(13)25-15)26(23,24)20-16-9-11(2)19-21(16)3/h7-10,15,20H,4-6H2,1-3H3,(H,18,22)
InChIKeyQWIXQASOCWPCJU-UHFFFAOYSA-N
MW378.45 g/mol
LogP2.42
Rot. Bonds6

About 2-butyl-N-(2,5-dimethylpyrazol-3-yl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide

2-butyl-N-(2,5-dimethylpyrazol-3-yl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide (PubChem CID 119055589) has the molecular formula C17H22N4O4S and a molecular weight of 378.45 g/mol. Its IUPAC name is 2-butyl-N-(2,5-dimethylpyrazol-3-yl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide.

Molecular Properties

Compound Name2-butyl-N-(2,5-dimethylpyrazol-3-yl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
PubChem CID119055589
Molecular FormulaC17H22N4O4S
Molecular Weight378.45 g/mol
Exact Mass378.14
IUPAC Name2-butyl-N-(2,5-dimethylpyrazol-3-yl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
SMILESCCCCC1Oc2ccc(S(=O)(=O)Nc3cc(C)nn3C)cc2NC1=O
InChIInChI=1S/C17H22N4O4S/c1-4-5-6-15-17(22)18-13-10-12(7-8-14(13)25-15)26(23,24)20-16-9-11(2)19-21(16)3/h7-10,15,20H,4-6H2,1-3H3,(H,18,22)
InChIKeyQWIXQASOCWPCJU-UHFFFAOYSA-N
XLogP2.42
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-N-(2,5-dimethylpyrazol-3-yl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide?
The IUPAC name of 2-butyl-N-(2,5-dimethylpyrazol-3-yl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide (CID 119055589) is 2-butyl-N-(2,5-dimethylpyrazol-3-yl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide.
What is the SMILES notation for 2-butyl-N-(2,5-dimethylpyrazol-3-yl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide?
The canonical SMILES for 2-butyl-N-(2,5-dimethylpyrazol-3-yl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide is CCCCC1Oc2ccc(S(=O)(=O)Nc3cc(C)nn3C)cc2NC1=O.
What is the InChIKey of 2-butyl-N-(2,5-dimethylpyrazol-3-yl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide?
The InChIKey is QWIXQASOCWPCJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O4S/c1-4-5-6-15-17(22)18-13-10-12(7-8-14(13)25-15)26(23,24)20-16-9-11(2)19-21(16)3/h7-10,15,20H,4-6H2,1-3H3,(H,18,22).
What are the key properties of 2-butyl-N-(2,5-dimethylpyrazol-3-yl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide?
2-butyl-N-(2,5-dimethylpyrazol-3-yl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide has a molecular weight of 378.45 g/mol, XLogP of 2.42, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-N-(2,5-dimethylpyrazol-3-yl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide is sourced from PubChem (CID 119055589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).