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

C22H25N3O5S — CID 46292314

IUPAC2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]-5-[(2-methylphenyl)sulfonylamino]benzoic acid
SMILESCc1ccccc1S(=O)(=O)Nc1ccc(N(C)CCc2c(C)noc2C)c(C(=O)O)c1
InChIInChI=1S/C22H25N3O5S/c1-14-7-5-6-8-21(14)31(28,29)24-17-9-10-20(19(13-17)22(26)27)25(4)12-11-18-15(2)23-30-16(18)3/h5-10,13,24H,11-12H2,1-4H3,(H,26,27)
InChIKeyZXZROSLONMLBSC-UHFFFAOYSA-N
MW443.53 g/mol
LogP3.78
Rot. Bonds8

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

2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]-5-[(2-methylphenyl)sulfonylamino]benzoic acid (PubChem CID 46292314) has the molecular formula C22H25N3O5S and a molecular weight of 443.53 g/mol. Its IUPAC name is 2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]-5-[(2-methylphenyl)sulfonylamino]benzoic acid.

Molecular Properties

Compound Name2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]-5-[(2-methylphenyl)sulfonylamino]benzoic acid
PubChem CID46292314
Molecular FormulaC22H25N3O5S
Molecular Weight443.53 g/mol
Exact Mass443.15
IUPAC Name2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]-5-[(2-methylphenyl)sulfonylamino]benzoic acid
SMILESCc1ccccc1S(=O)(=O)Nc1ccc(N(C)CCc2c(C)noc2C)c(C(=O)O)c1
InChIInChI=1S/C22H25N3O5S/c1-14-7-5-6-8-21(14)31(28,29)24-17-9-10-20(19(13-17)22(26)27)25(4)12-11-18-15(2)23-30-16(18)3/h5-10,13,24H,11-12H2,1-4H3,(H,26,27)
InChIKeyZXZROSLONMLBSC-UHFFFAOYSA-N
XLogP3.78
TPSA112.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 53.78
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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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]-5-[(2-methylphenyl)sulfonylamino]benzoic acid?
The IUPAC name of 2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]-5-[(2-methylphenyl)sulfonylamino]benzoic acid (CID 46292314) is 2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]-5-[(2-methylphenyl)sulfonylamino]benzoic acid.
What is the SMILES notation for 2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]-5-[(2-methylphenyl)sulfonylamino]benzoic acid?
The canonical SMILES for 2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]-5-[(2-methylphenyl)sulfonylamino]benzoic acid is Cc1ccccc1S(=O)(=O)Nc1ccc(N(C)CCc2c(C)noc2C)c(C(=O)O)c1.
What is the InChIKey of 2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]-5-[(2-methylphenyl)sulfonylamino]benzoic acid?
The InChIKey is ZXZROSLONMLBSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O5S/c1-14-7-5-6-8-21(14)31(28,29)24-17-9-10-20(19(13-17)22(26)27)25(4)12-11-18-15(2)23-30-16(18)3/h5-10,13,24H,11-12H2,1-4H3,(H,26,27).
What are the key properties of 2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]-5-[(2-methylphenyl)sulfonylamino]benzoic acid?
2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]-5-[(2-methylphenyl)sulfonylamino]benzoic acid has a molecular weight of 443.53 g/mol, XLogP of 3.78, 8 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-[(2-methylphenyl)sulfonylamino]benzoic acid is sourced from PubChem (CID 46292314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).