3-(4-chlorophenyl)-5-[1-(propan-2-ylsulfonylamino)ethyl]-1,2-oxazole-4-carboxylic acid

C15H17ClN2O5S — CID 162798382

IUPAC3-(4-chlorophenyl)-5-[1-(propan-2-ylsulfonylamino)ethyl]-1,2-oxazole-4-carboxylic acid
SMILESCC(NS(=O)(=O)C(C)C)c1onc(-c2ccc(Cl)cc2)c1C(=O)O
InChIInChI=1S/C15H17ClN2O5S/c1-8(2)24(21,22)18-9(3)14-12(15(19)20)13(17-23-14)10-4-6-11(16)7-5-10/h4-9,18H,1-3H3,(H,19,20)
InChIKeyDEXYXVFAXKLXMM-UHFFFAOYSA-N
MW372.83 g/mol
LogP3.08
Rot. Bonds6

About 3-(4-chlorophenyl)-5-[1-(propan-2-ylsulfonylamino)ethyl]-1,2-oxazole-4-carboxylic acid

3-(4-chlorophenyl)-5-[1-(propan-2-ylsulfonylamino)ethyl]-1,2-oxazole-4-carboxylic acid (PubChem CID 162798382) has the molecular formula C15H17ClN2O5S and a molecular weight of 372.83 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5-[1-(propan-2-ylsulfonylamino)ethyl]-1,2-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(4-chlorophenyl)-5-[1-(propan-2-ylsulfonylamino)ethyl]-1,2-oxazole-4-carboxylic acid
PubChem CID162798382
Molecular FormulaC15H17ClN2O5S
Molecular Weight372.83 g/mol
Exact Mass372.05
IUPAC Name3-(4-chlorophenyl)-5-[1-(propan-2-ylsulfonylamino)ethyl]-1,2-oxazole-4-carboxylic acid
SMILESCC(NS(=O)(=O)C(C)C)c1onc(-c2ccc(Cl)cc2)c1C(=O)O
InChIInChI=1S/C15H17ClN2O5S/c1-8(2)24(21,22)18-9(3)14-12(15(19)20)13(17-23-14)10-4-6-11(16)7-5-10/h4-9,18H,1-3H3,(H,19,20)
InChIKeyDEXYXVFAXKLXMM-UHFFFAOYSA-N
XLogP3.08
TPSA109.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.83
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-chlorophenyl)-5-[(1R)-1-(cyclohexanecarbonylamino)ethyl]-1,2-oxazole-4-carboxylic acid
CID 75368247
3-(4-chlorophenyl)-5-[(1R)-1-(cyclopentylmethylamino)ethyl]-1,2-oxazole-4-carboxylic acid
CID 75368201
3-(4-chlorophenyl)-5-propan-2-yl-1,2-oxazole-4-carbonyl chloride
CID 139632562
3-(4-chlorophenyl)-5-[1-(pyrazine-2-carbonylamino)ethyl]-1,2-oxazole-4-carboxylic acid
CID 162849234
5-(1-acetamidoethyl)-3-(4-methoxyphenyl)-1,2-oxazole-4-carboxylic acid
CID 163062920
3-(4-chlorophenyl)-5-[(1S)-1-hydroxyethyl]-N-[(1R)-1-phenylethyl]-1,2-oxazole-4-carboxamide
CID 124875243
5-(1-hydroxyethyl)-3-phenyl-1,2-oxazole-4-carboxylic acid
CID 162957038
3-(4-fluorophenyl)-5-[(1S)-1-hydroxyethyl]-1,2-oxazole-4-carboxylic acid
CID 124878175
3-(4-fluorophenyl)-5-[1-(pyridine-2-carbonylamino)ethyl]-1,2-oxazole-4-carboxylic acid
CID 162798900
5-[(1R)-1-(benzylamino)ethyl]-3-(4-fluorophenyl)-1,2-oxazole-4-carboxylic acid
CID 75368401
5-[1-(benzylamino)ethyl]-3-(4-fluorophenyl)-1,2-oxazole-4-carboxylic acid
CID 162798444
5-[(1R)-1-[(2-methoxyacetyl)amino]ethyl]-3-(4-methoxyphenyl)-1,2-oxazole-4-carboxylic acid
CID 75368231

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-5-[1-(propan-2-ylsulfonylamino)ethyl]-1,2-oxazole-4-carboxylic acid?
The IUPAC name of 3-(4-chlorophenyl)-5-[1-(propan-2-ylsulfonylamino)ethyl]-1,2-oxazole-4-carboxylic acid (CID 162798382) is 3-(4-chlorophenyl)-5-[1-(propan-2-ylsulfonylamino)ethyl]-1,2-oxazole-4-carboxylic acid.
What is the SMILES notation for 3-(4-chlorophenyl)-5-[1-(propan-2-ylsulfonylamino)ethyl]-1,2-oxazole-4-carboxylic acid?
The canonical SMILES for 3-(4-chlorophenyl)-5-[1-(propan-2-ylsulfonylamino)ethyl]-1,2-oxazole-4-carboxylic acid is CC(NS(=O)(=O)C(C)C)c1onc(-c2ccc(Cl)cc2)c1C(=O)O.
What is the InChIKey of 3-(4-chlorophenyl)-5-[1-(propan-2-ylsulfonylamino)ethyl]-1,2-oxazole-4-carboxylic acid?
The InChIKey is DEXYXVFAXKLXMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O5S/c1-8(2)24(21,22)18-9(3)14-12(15(19)20)13(17-23-14)10-4-6-11(16)7-5-10/h4-9,18H,1-3H3,(H,19,20).
What are the key properties of 3-(4-chlorophenyl)-5-[1-(propan-2-ylsulfonylamino)ethyl]-1,2-oxazole-4-carboxylic acid?
3-(4-chlorophenyl)-5-[1-(propan-2-ylsulfonylamino)ethyl]-1,2-oxazole-4-carboxylic acid has a molecular weight of 372.83 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-5-[1-(propan-2-ylsulfonylamino)ethyl]-1,2-oxazole-4-carboxylic acid is sourced from PubChem (CID 162798382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).