4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]-3-[(4-propan-2-ylphenyl)sulfonylamino]benzoic acid

C24H29N3O5S — CID 50767199

IUPAC4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]-3-[(4-propan-2-ylphenyl)sulfonylamino]benzoic acid
SMILESCc1noc(C)c1CCN(C)c1ccc(C(=O)O)cc1NS(=O)(=O)c1ccc(C(C)C)cc1
InChIInChI=1S/C24H29N3O5S/c1-15(2)18-6-9-20(10-7-18)33(30,31)26-22-14-19(24(28)29)8-11-23(22)27(5)13-12-21-16(3)25-32-17(21)4/h6-11,14-15,26H,12-13H2,1-5H3,(H,28,29)
InChIKeyTZJJFFMUMXTRNL-UHFFFAOYSA-N
MW471.58 g/mol
LogP4.59
Rot. Bonds9

About 4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]-3-[(4-propan-2-ylphenyl)sulfonylamino]benzoic acid

4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]-3-[(4-propan-2-ylphenyl)sulfonylamino]benzoic acid (PubChem CID 50767199) has the molecular formula C24H29N3O5S and a molecular weight of 471.58 g/mol. Its IUPAC name is 4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]-3-[(4-propan-2-ylphenyl)sulfonylamino]benzoic acid.

Molecular Properties

Compound Name4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]-3-[(4-propan-2-ylphenyl)sulfonylamino]benzoic acid
PubChem CID50767199
Molecular FormulaC24H29N3O5S
Molecular Weight471.58 g/mol
Exact Mass471.18
IUPAC Name4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]-3-[(4-propan-2-ylphenyl)sulfonylamino]benzoic acid
SMILESCc1noc(C)c1CCN(C)c1ccc(C(=O)O)cc1NS(=O)(=O)c1ccc(C(C)C)cc1
InChIInChI=1S/C24H29N3O5S/c1-15(2)18-6-9-20(10-7-18)33(30,31)26-22-14-19(24(28)29)8-11-23(22)27(5)13-12-21-16(3)25-32-17(21)4/h6-11,14-15,26H,12-13H2,1-5H3,(H,28,29)
InChIKeyTZJJFFMUMXTRNL-UHFFFAOYSA-N
XLogP4.59
TPSA112.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.58
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]-3-[(4-propan-2-ylphenyl)sulfonylamino]benzoic acid with MolForge

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Related Compounds

4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]-3-[(4-methoxyphenyl)sulfonylamino]benzoic acid
CID 50767192
2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]-5-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzoic acid
CID 46292313
2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]-5-[(4-methylphenyl)sulfonylamino]pyridine-3-carboxylic acid
CID 46292042
5-[(3-chloro-4-methoxyphenyl)sulfonylamino]-2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146055519
5-[(4-chlorobenzoyl)amino]-2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]benzoic acid
CID 50807092
3-[(3,5-dimethylphenyl)sulfonylamino]-4-[methyl-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]amino]benzoic acid
CID 50767181
2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]-5-[(2-methylphenyl)sulfonylamino]benzoic acid
CID 46292314
2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]-5-[(4-ethylphenyl)sulfonylamino]pyridine-3-carboxylic acid
CID 46292049
3-[(2-chlorophenyl)sulfonylamino]-4-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl-methylamino]benzoic acid
CID 50767172
5-[(2,5-difluorophenyl)sulfonylamino]-2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]benzoic acid
CID 46292317
4-(diethylamino)-3-[(4-methylphenyl)sulfonylamino]benzoic acid
CID 50767053
2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]-5-[(4-fluorobenzoyl)amino]benzoic acid
CID 50807106

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]-3-[(4-propan-2-ylphenyl)sulfonylamino]benzoic acid?
The IUPAC name of 4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]-3-[(4-propan-2-ylphenyl)sulfonylamino]benzoic acid (CID 50767199) is 4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]-3-[(4-propan-2-ylphenyl)sulfonylamino]benzoic acid.
What is the SMILES notation for 4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]-3-[(4-propan-2-ylphenyl)sulfonylamino]benzoic acid?
The canonical SMILES for 4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]-3-[(4-propan-2-ylphenyl)sulfonylamino]benzoic acid is Cc1noc(C)c1CCN(C)c1ccc(C(=O)O)cc1NS(=O)(=O)c1ccc(C(C)C)cc1.
What is the InChIKey of 4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]-3-[(4-propan-2-ylphenyl)sulfonylamino]benzoic acid?
The InChIKey is TZJJFFMUMXTRNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O5S/c1-15(2)18-6-9-20(10-7-18)33(30,31)26-22-14-19(24(28)29)8-11-23(22)27(5)13-12-21-16(3)25-32-17(21)4/h6-11,14-15,26H,12-13H2,1-5H3,(H,28,29).
What are the key properties of 4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]-3-[(4-propan-2-ylphenyl)sulfonylamino]benzoic acid?
4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]-3-[(4-propan-2-ylphenyl)sulfonylamino]benzoic acid has a molecular weight of 471.58 g/mol, XLogP of 4.59, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]-3-[(4-propan-2-ylphenyl)sulfonylamino]benzoic acid is sourced from PubChem (CID 50767199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).