3-methyl-2-oxo-N-(4-phenylbutan-2-yl)-1,3-benzoxazole-5-sulfonamide

C18H20N2O4S — CID 146025056

IUPAC3-methyl-2-oxo-N-(4-phenylbutan-2-yl)-1,3-benzoxazole-5-sulfonamide
SMILESCC(CCc1ccccc1)NS(=O)(=O)c1ccc2oc(=O)n(C)c2c1
InChIInChI=1S/C18H20N2O4S/c1-13(8-9-14-6-4-3-5-7-14)19-25(22,23)15-10-11-17-16(12-15)20(2)18(21)24-17/h3-7,10-13,19H,8-9H2,1-2H3
InChIKeyOBGKGTZQRZDCST-UHFFFAOYSA-N
MW360.44 g/mol
LogP2.43
Rot. Bonds6

About 3-methyl-2-oxo-N-(4-phenylbutan-2-yl)-1,3-benzoxazole-5-sulfonamide

3-methyl-2-oxo-N-(4-phenylbutan-2-yl)-1,3-benzoxazole-5-sulfonamide (PubChem CID 146025056) has the molecular formula C18H20N2O4S and a molecular weight of 360.44 g/mol. Its IUPAC name is 3-methyl-2-oxo-N-(4-phenylbutan-2-yl)-1,3-benzoxazole-5-sulfonamide.

Molecular Properties

Compound Name3-methyl-2-oxo-N-(4-phenylbutan-2-yl)-1,3-benzoxazole-5-sulfonamide
PubChem CID146025056
Molecular FormulaC18H20N2O4S
Molecular Weight360.44 g/mol
Exact Mass360.11
IUPAC Name3-methyl-2-oxo-N-(4-phenylbutan-2-yl)-1,3-benzoxazole-5-sulfonamide
SMILESCC(CCc1ccccc1)NS(=O)(=O)c1ccc2oc(=O)n(C)c2c1
InChIInChI=1S/C18H20N2O4S/c1-13(8-9-14-6-4-3-5-7-14)19-25(22,23)15-10-11-17-16(12-15)20(2)18(21)24-17/h3-7,10-13,19H,8-9H2,1-2H3
InChIKeyOBGKGTZQRZDCST-UHFFFAOYSA-N
XLogP2.43
TPSA81.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-2-oxo-N-[(2R)-pentan-2-yl]-1,3-benzoxazole-6-sulfonamide
CID 92648175
N,3-dimethyl-2-oxo-1,3-benzoxazole-5-sulfonamide
CID 83542954
4-ethyl-N-(4-phenylbutan-2-yl)benzenesulfonamide
CID 3870865
4-ethyl-N-[(2S)-4-phenylbutan-2-yl]benzenesulfonamide
CID 7765610
4-fluoro-3-methyl-N-[(2S)-4-phenylbutan-2-yl]benzenesulfonamide
CID 100695385
4-methoxy-N-[(2S)-4-phenylbutan-2-yl]-3-propan-2-ylbenzenesulfonamide
CID 9181822
3-N-[(2S)-4-phenylbutan-2-yl]benzene-1,3-disulfonamide
CID 31700846
3-fluoro-N-[(2R)-4-phenylbutan-2-yl]benzenesulfonamide
CID 40654245
N-[(2-fluorophenyl)methyl]-3-methyl-2-oxo-1,3-benzoxazole-5-sulfonamide
CID 110760792
6-oxo-N-(4-phenylbutan-2-yl)-1H-pyridine-3-sulfonamide
CID 43629384
4-(2,5-dioxopyrrolidin-1-yl)-N-(4-phenylbutan-2-yl)benzenesulfonamide
CID 133164761
2-chloro-5-[[(2R)-4-phenylbutan-2-yl]sulfamoyl]benzoate
CID 2439942

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-oxo-N-(4-phenylbutan-2-yl)-1,3-benzoxazole-5-sulfonamide?
The IUPAC name of 3-methyl-2-oxo-N-(4-phenylbutan-2-yl)-1,3-benzoxazole-5-sulfonamide (CID 146025056) is 3-methyl-2-oxo-N-(4-phenylbutan-2-yl)-1,3-benzoxazole-5-sulfonamide.
What is the SMILES notation for 3-methyl-2-oxo-N-(4-phenylbutan-2-yl)-1,3-benzoxazole-5-sulfonamide?
The canonical SMILES for 3-methyl-2-oxo-N-(4-phenylbutan-2-yl)-1,3-benzoxazole-5-sulfonamide is CC(CCc1ccccc1)NS(=O)(=O)c1ccc2oc(=O)n(C)c2c1.
What is the InChIKey of 3-methyl-2-oxo-N-(4-phenylbutan-2-yl)-1,3-benzoxazole-5-sulfonamide?
The InChIKey is OBGKGTZQRZDCST-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4S/c1-13(8-9-14-6-4-3-5-7-14)19-25(22,23)15-10-11-17-16(12-15)20(2)18(21)24-17/h3-7,10-13,19H,8-9H2,1-2H3.
What are the key properties of 3-methyl-2-oxo-N-(4-phenylbutan-2-yl)-1,3-benzoxazole-5-sulfonamide?
3-methyl-2-oxo-N-(4-phenylbutan-2-yl)-1,3-benzoxazole-5-sulfonamide has a molecular weight of 360.44 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-oxo-N-(4-phenylbutan-2-yl)-1,3-benzoxazole-5-sulfonamide is sourced from PubChem (CID 146025056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).