7-methyl-3-oxo-N-(2-phenylethyl)-4H-1,4-benzoxazine-6-sulfonamide

C17H18N2O4S — CID 5295643

IUPAC7-methyl-3-oxo-N-(2-phenylethyl)-4H-1,4-benzoxazine-6-sulfonamide
SMILESCc1cc2c(cc1S(=O)(=O)NCCc1ccccc1)NC(=O)CO2
InChIInChI=1S/C17H18N2O4S/c1-12-9-15-14(19-17(20)11-23-15)10-16(12)24(21,22)18-8-7-13-5-3-2-4-6-13/h2-6,9-10,18H,7-8,11H2,1H3,(H,19,20)
InChIKeyAXLDZEPCJSEXID-UHFFFAOYSA-N
MW346.41 g/mol
LogP1.85
Rot. Bonds5

About 7-methyl-3-oxo-N-(2-phenylethyl)-4H-1,4-benzoxazine-6-sulfonamide

7-methyl-3-oxo-N-(2-phenylethyl)-4H-1,4-benzoxazine-6-sulfonamide (PubChem CID 5295643) has the molecular formula C17H18N2O4S and a molecular weight of 346.41 g/mol. Its IUPAC name is 7-methyl-3-oxo-N-(2-phenylethyl)-4H-1,4-benzoxazine-6-sulfonamide.

Molecular Properties

Compound Name7-methyl-3-oxo-N-(2-phenylethyl)-4H-1,4-benzoxazine-6-sulfonamide
PubChem CID5295643
Molecular FormulaC17H18N2O4S
Molecular Weight346.41 g/mol
Exact Mass346.10
IUPAC Name7-methyl-3-oxo-N-(2-phenylethyl)-4H-1,4-benzoxazine-6-sulfonamide
SMILESCc1cc2c(cc1S(=O)(=O)NCCc1ccccc1)NC(=O)CO2
InChIInChI=1S/C17H18N2O4S/c1-12-9-15-14(19-17(20)11-23-15)10-16(12)24(21,22)18-8-7-13-5-3-2-4-6-13/h2-6,9-10,18H,7-8,11H2,1H3,(H,19,20)
InChIKeyAXLDZEPCJSEXID-UHFFFAOYSA-N
XLogP1.85
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-3-oxo-N-(2-phenylethyl)-4H-1,4-benzoxazine-6-sulfonamide?
The IUPAC name of 7-methyl-3-oxo-N-(2-phenylethyl)-4H-1,4-benzoxazine-6-sulfonamide (CID 5295643) is 7-methyl-3-oxo-N-(2-phenylethyl)-4H-1,4-benzoxazine-6-sulfonamide.
What is the SMILES notation for 7-methyl-3-oxo-N-(2-phenylethyl)-4H-1,4-benzoxazine-6-sulfonamide?
The canonical SMILES for 7-methyl-3-oxo-N-(2-phenylethyl)-4H-1,4-benzoxazine-6-sulfonamide is Cc1cc2c(cc1S(=O)(=O)NCCc1ccccc1)NC(=O)CO2.
What is the InChIKey of 7-methyl-3-oxo-N-(2-phenylethyl)-4H-1,4-benzoxazine-6-sulfonamide?
The InChIKey is AXLDZEPCJSEXID-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4S/c1-12-9-15-14(19-17(20)11-23-15)10-16(12)24(21,22)18-8-7-13-5-3-2-4-6-13/h2-6,9-10,18H,7-8,11H2,1H3,(H,19,20).
What are the key properties of 7-methyl-3-oxo-N-(2-phenylethyl)-4H-1,4-benzoxazine-6-sulfonamide?
7-methyl-3-oxo-N-(2-phenylethyl)-4H-1,4-benzoxazine-6-sulfonamide has a molecular weight of 346.41 g/mol, XLogP of 1.85, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-3-oxo-N-(2-phenylethyl)-4H-1,4-benzoxazine-6-sulfonamide is sourced from PubChem (CID 5295643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).