2-[4-[(2S)-2-(1,3-benzoxazol-2-yl)-2-[(4-fluorophenyl)sulfamoyl]ethyl]anilino]-2-oxoacetic acid

C23H18FN3O6S — CID 70679465

IUPAC2-[4-[(2S)-2-(1,3-benzoxazol-2-yl)-2-[(4-fluorophenyl)sulfamoyl]ethyl]anilino]-2-oxoacetic acid
SMILESO=C(O)C(=O)Nc1ccc(C[C@@H](c2nc3ccccc3o2)S(=O)(=O)Nc2ccc(F)cc2)cc1
InChIInChI=1S/C23H18FN3O6S/c24-15-7-11-17(12-8-15)27-34(31,32)20(22-26-18-3-1-2-4-19(18)33-22)13-14-5-9-16(10-6-14)25-21(28)23(29)30/h1-12,20,27H,13H2,(H,25,28)(H,29,30)/t20-/m0/s1
InChIKeyZSINWSQBKYZRCH-FQEVSTJZSA-N
MW483.48 g/mol
LogP3.72
Rot. Bonds7

About 2-[4-[(2S)-2-(1,3-benzoxazol-2-yl)-2-[(4-fluorophenyl)sulfamoyl]ethyl]anilino]-2-oxoacetic acid

2-[4-[(2S)-2-(1,3-benzoxazol-2-yl)-2-[(4-fluorophenyl)sulfamoyl]ethyl]anilino]-2-oxoacetic acid (PubChem CID 70679465) has the molecular formula C23H18FN3O6S and a molecular weight of 483.48 g/mol. Its IUPAC name is 2-[4-[(2S)-2-(1,3-benzoxazol-2-yl)-2-[(4-fluorophenyl)sulfamoyl]ethyl]anilino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[4-[(2S)-2-(1,3-benzoxazol-2-yl)-2-[(4-fluorophenyl)sulfamoyl]ethyl]anilino]-2-oxoacetic acid
PubChem CID70679465
Molecular FormulaC23H18FN3O6S
Molecular Weight483.48 g/mol
Exact Mass483.09
IUPAC Name2-[4-[(2S)-2-(1,3-benzoxazol-2-yl)-2-[(4-fluorophenyl)sulfamoyl]ethyl]anilino]-2-oxoacetic acid
SMILESO=C(O)C(=O)Nc1ccc(C[C@@H](c2nc3ccccc3o2)S(=O)(=O)Nc2ccc(F)cc2)cc1
InChIInChI=1S/C23H18FN3O6S/c24-15-7-11-17(12-8-15)27-34(31,32)20(22-26-18-3-1-2-4-19(18)33-22)13-14-5-9-16(10-6-14)25-21(28)23(29)30/h1-12,20,27H,13H2,(H,25,28)(H,29,30)/t20-/m0/s1
InChIKeyZSINWSQBKYZRCH-FQEVSTJZSA-N
XLogP3.72
TPSA138.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.48
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S)-2-(1,3-benzoxazol-2-yl)-2-[(4-fluorophenyl)sulfamoyl]ethyl]anilino]-2-oxoacetic acid?
The IUPAC name of 2-[4-[(2S)-2-(1,3-benzoxazol-2-yl)-2-[(4-fluorophenyl)sulfamoyl]ethyl]anilino]-2-oxoacetic acid (CID 70679465) is 2-[4-[(2S)-2-(1,3-benzoxazol-2-yl)-2-[(4-fluorophenyl)sulfamoyl]ethyl]anilino]-2-oxoacetic acid.
What is the SMILES notation for 2-[4-[(2S)-2-(1,3-benzoxazol-2-yl)-2-[(4-fluorophenyl)sulfamoyl]ethyl]anilino]-2-oxoacetic acid?
The canonical SMILES for 2-[4-[(2S)-2-(1,3-benzoxazol-2-yl)-2-[(4-fluorophenyl)sulfamoyl]ethyl]anilino]-2-oxoacetic acid is O=C(O)C(=O)Nc1ccc(C[C@@H](c2nc3ccccc3o2)S(=O)(=O)Nc2ccc(F)cc2)cc1.
What is the InChIKey of 2-[4-[(2S)-2-(1,3-benzoxazol-2-yl)-2-[(4-fluorophenyl)sulfamoyl]ethyl]anilino]-2-oxoacetic acid?
The InChIKey is ZSINWSQBKYZRCH-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H18FN3O6S/c24-15-7-11-17(12-8-15)27-34(31,32)20(22-26-18-3-1-2-4-19(18)33-22)13-14-5-9-16(10-6-14)25-21(28)23(29)30/h1-12,20,27H,13H2,(H,25,28)(H,29,30)/t20-/m0/s1.
What are the key properties of 2-[4-[(2S)-2-(1,3-benzoxazol-2-yl)-2-[(4-fluorophenyl)sulfamoyl]ethyl]anilino]-2-oxoacetic acid?
2-[4-[(2S)-2-(1,3-benzoxazol-2-yl)-2-[(4-fluorophenyl)sulfamoyl]ethyl]anilino]-2-oxoacetic acid has a molecular weight of 483.48 g/mol, XLogP of 3.72, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2S)-2-(1,3-benzoxazol-2-yl)-2-[(4-fluorophenyl)sulfamoyl]ethyl]anilino]-2-oxoacetic acid is sourced from PubChem (CID 70679465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).