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

C21H21F2N3O5S — CID 46292317

IUPAC5-[(2,5-difluorophenyl)sulfonylamino]-2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]benzoic acid
SMILESCc1noc(C)c1CCN(C)c1ccc(NS(=O)(=O)c2cc(F)ccc2F)cc1C(=O)O
InChIInChI=1S/C21H21F2N3O5S/c1-12-16(13(2)31-24-12)8-9-26(3)19-7-5-15(11-17(19)21(27)28)25-32(29,30)20-10-14(22)4-6-18(20)23/h4-7,10-11,25H,8-9H2,1-3H3,(H,27,28)
InChIKeyFCFNAWOVEPTNEN-UHFFFAOYSA-N
MW465.48 g/mol
LogP3.75
Rot. Bonds8

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

5-[(2,5-difluorophenyl)sulfonylamino]-2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]benzoic acid (PubChem CID 46292317) has the molecular formula C21H21F2N3O5S and a molecular weight of 465.48 g/mol. Its IUPAC name is 5-[(2,5-difluorophenyl)sulfonylamino]-2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]benzoic acid.

Molecular Properties

Compound Name5-[(2,5-difluorophenyl)sulfonylamino]-2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]benzoic acid
PubChem CID46292317
Molecular FormulaC21H21F2N3O5S
Molecular Weight465.48 g/mol
Exact Mass465.12
IUPAC Name5-[(2,5-difluorophenyl)sulfonylamino]-2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]benzoic acid
SMILESCc1noc(C)c1CCN(C)c1ccc(NS(=O)(=O)c2cc(F)ccc2F)cc1C(=O)O
InChIInChI=1S/C21H21F2N3O5S/c1-12-16(13(2)31-24-12)8-9-26(3)19-7-5-15(11-17(19)21(27)28)25-32(29,30)20-10-14(22)4-6-18(20)23/h4-7,10-11,25H,8-9H2,1-3H3,(H,27,28)
InChIKeyFCFNAWOVEPTNEN-UHFFFAOYSA-N
XLogP3.75
TPSA112.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.48
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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-fluorobenzoyl)amino]benzoic acid
CID 50807106
5-[(2,5-difluorophenyl)sulfonylamino]-2-[methyl-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]amino]benzoic acid
CID 50766939
2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]-5-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzoic acid
CID 46292313
5-[(4-chlorobenzoyl)amino]-2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]benzoic acid
CID 50807092
2-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl-methylamino]-5-[(5-fluoro-2-methylphenyl)sulfonylamino]benzoic acid
CID 50766944
5-[(2,5-difluorophenyl)sulfonylamino]-2-[methyl-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146055456
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-(diethylamino)-5-[(2,5-difluorophenyl)sulfonylamino]benzoic acid
CID 50766693
5-[(2-chlorophenyl)sulfonylamino]-2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]pyridine-3-carboxylic acid
CID 50766419
2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]-5-[(4-methylphenyl)sulfonylamino]pyridine-3-carboxylic acid
CID 46292042
2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]-5-[(4-ethylphenyl)sulfonylamino]pyridine-3-carboxylic acid
CID 46292049

Frequently Asked Questions

What is the IUPAC name of 5-[(2,5-difluorophenyl)sulfonylamino]-2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]benzoic acid?
The IUPAC name of 5-[(2,5-difluorophenyl)sulfonylamino]-2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]benzoic acid (CID 46292317) is 5-[(2,5-difluorophenyl)sulfonylamino]-2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]benzoic acid.
What is the SMILES notation for 5-[(2,5-difluorophenyl)sulfonylamino]-2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]benzoic acid?
The canonical SMILES for 5-[(2,5-difluorophenyl)sulfonylamino]-2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]benzoic acid is Cc1noc(C)c1CCN(C)c1ccc(NS(=O)(=O)c2cc(F)ccc2F)cc1C(=O)O.
What is the InChIKey of 5-[(2,5-difluorophenyl)sulfonylamino]-2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]benzoic acid?
The InChIKey is FCFNAWOVEPTNEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N3O5S/c1-12-16(13(2)31-24-12)8-9-26(3)19-7-5-15(11-17(19)21(27)28)25-32(29,30)20-10-14(22)4-6-18(20)23/h4-7,10-11,25H,8-9H2,1-3H3,(H,27,28).
What are the key properties of 5-[(2,5-difluorophenyl)sulfonylamino]-2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]benzoic acid?
5-[(2,5-difluorophenyl)sulfonylamino]-2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]benzoic acid has a molecular weight of 465.48 g/mol, XLogP of 3.75, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,5-difluorophenyl)sulfonylamino]-2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]benzoic acid is sourced from PubChem (CID 46292317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).