N-[(1S)-1-(4-methoxyphenyl)ethyl]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide

C16H16N2O5S — CID 92648158

IUPACN-[(1S)-1-(4-methoxyphenyl)ethyl]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide
SMILESCOc1ccc([C@H](C)NS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)cc1
InChIInChI=1S/C16H16N2O5S/c1-10(11-3-5-12(22-2)6-4-11)18-24(20,21)13-7-8-14-15(9-13)23-16(19)17-14/h3-10,18H,1-2H3,(H,17,19)/t10-/m0/s1
InChIKeyZEZIGUJQHQNTFN-JTQLQIEISA-N
MW348.38 g/mol
LogP2.17
Rot. Bonds5

About N-[(1S)-1-(4-methoxyphenyl)ethyl]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide

N-[(1S)-1-(4-methoxyphenyl)ethyl]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide (PubChem CID 92648158) has the molecular formula C16H16N2O5S and a molecular weight of 348.38 g/mol. Its IUPAC name is N-[(1S)-1-(4-methoxyphenyl)ethyl]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-methoxyphenyl)ethyl]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide
PubChem CID92648158
Molecular FormulaC16H16N2O5S
Molecular Weight348.38 g/mol
Exact Mass348.08
IUPAC NameN-[(1S)-1-(4-methoxyphenyl)ethyl]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide
SMILESCOc1ccc([C@H](C)NS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)cc1
InChIInChI=1S/C16H16N2O5S/c1-10(11-3-5-12(22-2)6-4-11)18-24(20,21)13-7-8-14-15(9-13)23-16(19)17-14/h3-10,18H,1-2H3,(H,17,19)/t10-/m0/s1
InChIKeyZEZIGUJQHQNTFN-JTQLQIEISA-N
XLogP2.17
TPSA101.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide
CID 92648159
N-(4-methoxyphenyl)-4-methyl-2-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonylamino]pentanamide
CID 20949427
N-[(1S)-1-(4-methoxyphenyl)ethyl]-4-propan-2-ylbenzenesulfonamide
CID 74226638
N-[4-(4-methoxyphenyl)-1,2-oxazol-5-yl]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide
CID 110402478
N-(2-aminopropyl)-2-oxo-3H-1,3-benzoxazole-6-sulfonamide
CID 82345198
4-methoxy-N-(1-phenylethyl)benzenesulfonamide
CID 4092765
4-butan-2-yl-N-[1-(4-methoxyphenyl)ethyl]benzenesulfonamide
CID 22201321
N-[4-(6-methoxy-4-oxochromen-2-yl)phenyl]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide
CID 108781093
N-[2-(4-methoxyphenyl)ethyl]-N-methyl-2-oxo-3H-1,3-benzoxazole-6-sulfonamide
CID 110288023
N-[1-(4-ethoxyphenyl)ethyl]-4-methoxybenzenesulfonamide
CID 22204767
N-[(1S)-1-(4-ethylphenyl)ethyl]-4-methoxybenzenesulfonamide
CID 27511343
N-[5-[[(1S)-1-(4-methoxyphenyl)ethyl]sulfamoyl]-2-methylsulfanylphenyl]acetamide
CID 100724795

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-methoxyphenyl)ethyl]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide?
The IUPAC name of N-[(1S)-1-(4-methoxyphenyl)ethyl]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide (CID 92648158) is N-[(1S)-1-(4-methoxyphenyl)ethyl]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide.
What is the SMILES notation for N-[(1S)-1-(4-methoxyphenyl)ethyl]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide?
The canonical SMILES for N-[(1S)-1-(4-methoxyphenyl)ethyl]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide is COc1ccc([C@H](C)NS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)cc1.
What is the InChIKey of N-[(1S)-1-(4-methoxyphenyl)ethyl]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide?
The InChIKey is ZEZIGUJQHQNTFN-JTQLQIEISA-N. The full InChI is InChI=1S/C16H16N2O5S/c1-10(11-3-5-12(22-2)6-4-11)18-24(20,21)13-7-8-14-15(9-13)23-16(19)17-14/h3-10,18H,1-2H3,(H,17,19)/t10-/m0/s1.
What are the key properties of N-[(1S)-1-(4-methoxyphenyl)ethyl]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide?
N-[(1S)-1-(4-methoxyphenyl)ethyl]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide has a molecular weight of 348.38 g/mol, XLogP of 2.17, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-methoxyphenyl)ethyl]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide is sourced from PubChem (CID 92648158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).