4-ethyl-N-(1-methylpyrazol-4-yl)-3-oxo-1,4-benzoxazine-6-sulfonamide

C14H16N4O4S — CID 100830940

IUPAC4-ethyl-N-(1-methylpyrazol-4-yl)-3-oxo-1,4-benzoxazine-6-sulfonamide
SMILESCCN1C(=O)COc2ccc(S(=O)(=O)Nc3cnn(C)c3)cc21
InChIInChI=1S/C14H16N4O4S/c1-3-18-12-6-11(4-5-13(12)22-9-14(18)19)23(20,21)16-10-7-15-17(2)8-10/h4-8,16H,3,9H2,1-2H3
InChIKeyQNHFWTRXHMOBLB-UHFFFAOYSA-N
MW336.37 g/mol
LogP0.97
Rot. Bonds4

About 4-ethyl-N-(1-methylpyrazol-4-yl)-3-oxo-1,4-benzoxazine-6-sulfonamide

4-ethyl-N-(1-methylpyrazol-4-yl)-3-oxo-1,4-benzoxazine-6-sulfonamide (PubChem CID 100830940) has the molecular formula C14H16N4O4S and a molecular weight of 336.37 g/mol. Its IUPAC name is 4-ethyl-N-(1-methylpyrazol-4-yl)-3-oxo-1,4-benzoxazine-6-sulfonamide.

Molecular Properties

Compound Name4-ethyl-N-(1-methylpyrazol-4-yl)-3-oxo-1,4-benzoxazine-6-sulfonamide
PubChem CID100830940
Molecular FormulaC14H16N4O4S
Molecular Weight336.37 g/mol
Exact Mass336.09
IUPAC Name4-ethyl-N-(1-methylpyrazol-4-yl)-3-oxo-1,4-benzoxazine-6-sulfonamide
SMILESCCN1C(=O)COc2ccc(S(=O)(=O)Nc3cnn(C)c3)cc21
InChIInChI=1S/C14H16N4O4S/c1-3-18-12-6-11(4-5-13(12)22-9-14(18)19)23(20,21)16-10-7-15-17(2)8-10/h4-8,16H,3,9H2,1-2H3
InChIKeyQNHFWTRXHMOBLB-UHFFFAOYSA-N
XLogP0.97
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-N-(1-methylpyrazol-4-yl)-3-oxo-1,4-benzoxazine-6-sulfonamide?
The IUPAC name of 4-ethyl-N-(1-methylpyrazol-4-yl)-3-oxo-1,4-benzoxazine-6-sulfonamide (CID 100830940) is 4-ethyl-N-(1-methylpyrazol-4-yl)-3-oxo-1,4-benzoxazine-6-sulfonamide.
What is the SMILES notation for 4-ethyl-N-(1-methylpyrazol-4-yl)-3-oxo-1,4-benzoxazine-6-sulfonamide?
The canonical SMILES for 4-ethyl-N-(1-methylpyrazol-4-yl)-3-oxo-1,4-benzoxazine-6-sulfonamide is CCN1C(=O)COc2ccc(S(=O)(=O)Nc3cnn(C)c3)cc21.
What is the InChIKey of 4-ethyl-N-(1-methylpyrazol-4-yl)-3-oxo-1,4-benzoxazine-6-sulfonamide?
The InChIKey is QNHFWTRXHMOBLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O4S/c1-3-18-12-6-11(4-5-13(12)22-9-14(18)19)23(20,21)16-10-7-15-17(2)8-10/h4-8,16H,3,9H2,1-2H3.
What are the key properties of 4-ethyl-N-(1-methylpyrazol-4-yl)-3-oxo-1,4-benzoxazine-6-sulfonamide?
4-ethyl-N-(1-methylpyrazol-4-yl)-3-oxo-1,4-benzoxazine-6-sulfonamide has a molecular weight of 336.37 g/mol, XLogP of 0.97, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-N-(1-methylpyrazol-4-yl)-3-oxo-1,4-benzoxazine-6-sulfonamide is sourced from PubChem (CID 100830940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).