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

C22H25N3O6S — CID 50767192

IUPAC4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]-3-[(4-methoxyphenyl)sulfonylamino]benzoic acid
SMILESCOc1ccc(S(=O)(=O)Nc2cc(C(=O)O)ccc2N(C)CCc2c(C)noc2C)cc1
InChIInChI=1S/C22H25N3O6S/c1-14-19(15(2)31-23-14)11-12-25(3)21-10-5-16(22(26)27)13-20(21)24-32(28,29)18-8-6-17(30-4)7-9-18/h5-10,13,24H,11-12H2,1-4H3,(H,26,27)
InChIKeyOVWZLHQUWXYULV-UHFFFAOYSA-N
MW459.52 g/mol
LogP3.48
Rot. Bonds9

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

4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]-3-[(4-methoxyphenyl)sulfonylamino]benzoic acid (PubChem CID 50767192) has the molecular formula C22H25N3O6S and a molecular weight of 459.52 g/mol. Its IUPAC name is 4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]-3-[(4-methoxyphenyl)sulfonylamino]benzoic acid.

Molecular Properties

Compound Name4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]-3-[(4-methoxyphenyl)sulfonylamino]benzoic acid
PubChem CID50767192
Molecular FormulaC22H25N3O6S
Molecular Weight459.52 g/mol
Exact Mass459.15
IUPAC Name4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]-3-[(4-methoxyphenyl)sulfonylamino]benzoic acid
SMILESCOc1ccc(S(=O)(=O)Nc2cc(C(=O)O)ccc2N(C)CCc2c(C)noc2C)cc1
InChIInChI=1S/C22H25N3O6S/c1-14-19(15(2)31-23-14)11-12-25(3)21-10-5-16(22(26)27)13-20(21)24-32(28,29)18-8-6-17(30-4)7-9-18/h5-10,13,24H,11-12H2,1-4H3,(H,26,27)
InChIKeyOVWZLHQUWXYULV-UHFFFAOYSA-N
XLogP3.48
TPSA121.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.52
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]-3-[(4-methoxyphenyl)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-propan-2-ylphenyl)sulfonylamino]benzoic acid
CID 50767199
4-[benzyl(methyl)amino]-3-[(4-methoxyphenyl)sulfonylamino]benzoic acid
CID 50766845
4-[butyl(ethyl)amino]-3-[(4-methoxyphenyl)sulfonylamino]benzoic acid
CID 50767103
2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]-5-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzoic acid
CID 46292313
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
2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]-5-[(4-methylphenyl)sulfonylamino]pyridine-3-carboxylic acid
CID 46292042
(2S)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-[(4-methoxyphenyl)sulfonylamino]-N-methylpropanamide
CID 55938250
2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]-5-[(2-methylphenyl)sulfonylamino]benzoic acid
CID 46292314
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-[(4-ethylphenyl)sulfonylamino]pyridine-3-carboxylic acid
CID 46292049
5-[(2,5-difluorophenyl)sulfonylamino]-2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]benzoic acid
CID 46292317
5-[(4-chlorobenzoyl)amino]-2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]benzoic acid
CID 50807092

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]-3-[(4-methoxyphenyl)sulfonylamino]benzoic acid?
The IUPAC name of 4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]-3-[(4-methoxyphenyl)sulfonylamino]benzoic acid (CID 50767192) is 4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]-3-[(4-methoxyphenyl)sulfonylamino]benzoic acid.
What is the SMILES notation for 4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]-3-[(4-methoxyphenyl)sulfonylamino]benzoic acid?
The canonical SMILES for 4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]-3-[(4-methoxyphenyl)sulfonylamino]benzoic acid is COc1ccc(S(=O)(=O)Nc2cc(C(=O)O)ccc2N(C)CCc2c(C)noc2C)cc1.
What is the InChIKey of 4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]-3-[(4-methoxyphenyl)sulfonylamino]benzoic acid?
The InChIKey is OVWZLHQUWXYULV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O6S/c1-14-19(15(2)31-23-14)11-12-25(3)21-10-5-16(22(26)27)13-20(21)24-32(28,29)18-8-6-17(30-4)7-9-18/h5-10,13,24H,11-12H2,1-4H3,(H,26,27).
What are the key properties of 4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]-3-[(4-methoxyphenyl)sulfonylamino]benzoic acid?
4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]-3-[(4-methoxyphenyl)sulfonylamino]benzoic acid has a molecular weight of 459.52 g/mol, XLogP of 3.48, 9 rotatable bonds, 2 hydrogen bond donors, and 7 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-methoxyphenyl)sulfonylamino]benzoic acid is sourced from PubChem (CID 50767192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).