[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-hydroxy-5-methylbenzoate

C17H18N2O6S — CID 16512111

IUPAC[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-hydroxy-5-methylbenzoate
SMILESCc1ccc(O)c(C(=O)OC(C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)c1
InChIInChI=1S/C17H18N2O6S/c1-10-3-8-15(20)14(9-10)17(22)25-11(2)16(21)19-12-4-6-13(7-5-12)26(18,23)24/h3-9,11,20H,1-2H3,(H,19,21)(H2,18,23,24)
InChIKeyMOLXITFVXVBARE-UHFFFAOYSA-N
MW378.41 g/mol
LogP1.53
Rot. Bonds5

About [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-hydroxy-5-methylbenzoate

[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-hydroxy-5-methylbenzoate (PubChem CID 16512111) has the molecular formula C17H18N2O6S and a molecular weight of 378.41 g/mol. Its IUPAC name is [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-hydroxy-5-methylbenzoate.

Molecular Properties

Compound Name[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-hydroxy-5-methylbenzoate
PubChem CID16512111
Molecular FormulaC17H18N2O6S
Molecular Weight378.41 g/mol
Exact Mass378.09
IUPAC Name[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-hydroxy-5-methylbenzoate
SMILESCc1ccc(O)c(C(=O)OC(C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)c1
InChIInChI=1S/C17H18N2O6S/c1-10-3-8-15(20)14(9-10)17(22)25-11(2)16(21)19-12-4-6-13(7-5-12)26(18,23)24/h3-9,11,20H,1-2H3,(H,19,21)(H2,18,23,24)
InChIKeyMOLXITFVXVBARE-UHFFFAOYSA-N
XLogP1.53
TPSA135.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2,4-dimethylbenzoate
CID 7796078
[(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2,5-dimethylfuran-3-carboxylate
CID 2638307
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 5-chloro-2-hydroxybenzoate
CID 7365903
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 7567606
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-hydroxy-5-methoxybenzoate
CID 7429785
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-bromobenzoate
CID 16539796
[(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 8912691
[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-hydroxy-5-methylbenzoate
CID 8958727
[(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-amino-3,5-dichlorobenzoate
CID 2637600
[1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] 2-hydroxy-5-methylbenzoate
CID 18091777
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-methoxy-5-sulfamoylbenzoate
CID 7467980
[(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 7187453

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-hydroxy-5-methylbenzoate?
The IUPAC name of [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-hydroxy-5-methylbenzoate (CID 16512111) is [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-hydroxy-5-methylbenzoate.
What is the SMILES notation for [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-hydroxy-5-methylbenzoate?
The canonical SMILES for [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-hydroxy-5-methylbenzoate is Cc1ccc(O)c(C(=O)OC(C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)c1.
What is the InChIKey of [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-hydroxy-5-methylbenzoate?
The InChIKey is MOLXITFVXVBARE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O6S/c1-10-3-8-15(20)14(9-10)17(22)25-11(2)16(21)19-12-4-6-13(7-5-12)26(18,23)24/h3-9,11,20H,1-2H3,(H,19,21)(H2,18,23,24).
What are the key properties of [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-hydroxy-5-methylbenzoate?
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-hydroxy-5-methylbenzoate has a molecular weight of 378.41 g/mol, XLogP of 1.53, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-hydroxy-5-methylbenzoate is sourced from PubChem (CID 16512111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).