[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-(2-hydroxyethylamino)benzoate

C18H21N3O6S — CID 55308815

IUPAC[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-(2-hydroxyethylamino)benzoate
SMILESCC(OC(=O)c1ccccc1NCCO)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C18H21N3O6S/c1-12(17(23)21-13-6-8-14(9-7-13)28(19,25)26)27-18(24)15-4-2-3-5-16(15)20-10-11-22/h2-9,12,20,22H,10-11H2,1H3,(H,21,23)(H2,19,25,26)
InChIKeyNHVPNGMWZGKKAO-UHFFFAOYSA-N
MW407.45 g/mol
LogP0.92
Rot. Bonds8

About [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-(2-hydroxyethylamino)benzoate

[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-(2-hydroxyethylamino)benzoate (PubChem CID 55308815) has the molecular formula C18H21N3O6S and a molecular weight of 407.45 g/mol. Its IUPAC name is [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-(2-hydroxyethylamino)benzoate.

Molecular Properties

Compound Name[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-(2-hydroxyethylamino)benzoate
PubChem CID55308815
Molecular FormulaC18H21N3O6S
Molecular Weight407.45 g/mol
Exact Mass407.12
IUPAC Name[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-(2-hydroxyethylamino)benzoate
SMILESCC(OC(=O)c1ccccc1NCCO)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C18H21N3O6S/c1-12(17(23)21-13-6-8-14(9-7-13)28(19,25)26)27-18(24)15-4-2-3-5-16(15)20-10-11-22/h2-9,12,20,22H,10-11H2,1H3,(H,21,23)(H2,19,25,26)
InChIKeyNHVPNGMWZGKKAO-UHFFFAOYSA-N
XLogP0.92
TPSA147.82 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 50.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2-(2-hydroxyethylamino)benzoate
CID 7602890
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-bromobenzoate
CID 16539796
[(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 2-(2-hydroxyethylamino)benzoate
CID 7602848
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)benzoate
CID 7602707
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)benzoate
CID 7602760
[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)benzoate
CID 46617983
[(2S)-1-(benzhydrylamino)-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)benzoate
CID 7602871
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-hydroxy-5-methylbenzoate
CID 16512111
[(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2,4-dimethylbenzoate
CID 7796078
[(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-amino-3,5-dichlorobenzoate
CID 2637600
[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate
CID 7993767
[(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2,5-dimethylfuran-3-carboxylate
CID 2638307

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-(2-hydroxyethylamino)benzoate?
The IUPAC name of [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-(2-hydroxyethylamino)benzoate (CID 55308815) is [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-(2-hydroxyethylamino)benzoate.
What is the SMILES notation for [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-(2-hydroxyethylamino)benzoate?
The canonical SMILES for [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-(2-hydroxyethylamino)benzoate is CC(OC(=O)c1ccccc1NCCO)C(=O)Nc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-(2-hydroxyethylamino)benzoate?
The InChIKey is NHVPNGMWZGKKAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O6S/c1-12(17(23)21-13-6-8-14(9-7-13)28(19,25)26)27-18(24)15-4-2-3-5-16(15)20-10-11-22/h2-9,12,20,22H,10-11H2,1H3,(H,21,23)(H2,19,25,26).
What are the key properties of [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-(2-hydroxyethylamino)benzoate?
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-(2-hydroxyethylamino)benzoate has a molecular weight of 407.45 g/mol, XLogP of 0.92, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-(2-hydroxyethylamino)benzoate is sourced from PubChem (CID 55308815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).