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

C25H31N3O5S — CID 46292313

IUPAC2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]-5-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzoic acid
SMILESCc1noc(C)c1CCN(C)c1ccc(NS(=O)(=O)c2ccc(CC(C)C)cc2)cc1C(=O)O
InChIInChI=1S/C25H31N3O5S/c1-16(2)14-19-6-9-21(10-7-19)34(31,32)27-20-8-11-24(23(15-20)25(29)30)28(5)13-12-22-17(3)26-33-18(22)4/h6-11,15-16,27H,12-14H2,1-5H3,(H,29,30)
InChIKeyRKZLBXCJMASBGE-UHFFFAOYSA-N
MW485.61 g/mol
LogP4.67
Rot. Bonds10

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

2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]-5-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzoic acid (PubChem CID 46292313) has the molecular formula C25H31N3O5S and a molecular weight of 485.61 g/mol. Its IUPAC name is 2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]-5-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzoic acid.

Molecular Properties

Compound Name2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]-5-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzoic acid
PubChem CID46292313
Molecular FormulaC25H31N3O5S
Molecular Weight485.61 g/mol
Exact Mass485.20
IUPAC Name2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]-5-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzoic acid
SMILESCc1noc(C)c1CCN(C)c1ccc(NS(=O)(=O)c2ccc(CC(C)C)cc2)cc1C(=O)O
InChIInChI=1S/C25H31N3O5S/c1-16(2)14-19-6-9-21(10-7-19)34(31,32)27-20-8-11-24(23(15-20)25(29)30)28(5)13-12-22-17(3)26-33-18(22)4/h6-11,15-16,27H,12-14H2,1-5H3,(H,29,30)
InChIKeyRKZLBXCJMASBGE-UHFFFAOYSA-N
XLogP4.67
TPSA112.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.61
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]-5-[(2-methylphenyl)sulfonylamino]benzoic acid
CID 46292314
5-[(2,5-difluorophenyl)sulfonylamino]-2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]benzoic acid
CID 46292317
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-ethylphenyl)sulfonylamino]pyridine-3-carboxylic acid
CID 46292049
2-[bis(2-methylpropyl)amino]-5-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzoic acid
CID 46292167
2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]-5-[(4-methylphenyl)sulfonylamino]pyridine-3-carboxylic acid
CID 46292042
4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]-3-[(4-propan-2-ylphenyl)sulfonylamino]benzoic acid
CID 50767199
5-[(4-chlorobenzoyl)amino]-2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]benzoic acid
CID 50807092
2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]-5-[(4-fluorobenzoyl)amino]benzoic acid
CID 50807106
4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]-3-[(4-methoxyphenyl)sulfonylamino]benzoic acid
CID 50767192
5-[(4-ethylphenyl)sulfonylamino]-2-[methyl-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]amino]benzoic acid
CID 50766927
5-[(2-chlorophenyl)sulfonylamino]-2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]pyridine-3-carboxylic acid
CID 50766419

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]-5-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzoic acid?
The IUPAC name of 2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]-5-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzoic acid (CID 46292313) is 2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]-5-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzoic acid.
What is the SMILES notation for 2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]-5-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzoic acid?
The canonical SMILES for 2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]-5-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzoic acid is Cc1noc(C)c1CCN(C)c1ccc(NS(=O)(=O)c2ccc(CC(C)C)cc2)cc1C(=O)O.
What is the InChIKey of 2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]-5-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzoic acid?
The InChIKey is RKZLBXCJMASBGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O5S/c1-16(2)14-19-6-9-21(10-7-19)34(31,32)27-20-8-11-24(23(15-20)25(29)30)28(5)13-12-22-17(3)26-33-18(22)4/h6-11,15-16,27H,12-14H2,1-5H3,(H,29,30).
What are the key properties of 2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]-5-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzoic acid?
2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]-5-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzoic acid has a molecular weight of 485.61 g/mol, XLogP of 4.67, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]-5-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzoic acid is sourced from PubChem (CID 46292313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).