[1-oxo-1-(4-sulfamoylanilino)butan-2-yl] 4-aminobenzoate

C17H19N3O5S — CID 25035298

IUPAC[1-oxo-1-(4-sulfamoylanilino)butan-2-yl] 4-aminobenzoate
SMILESCCC(OC(=O)c1ccc(N)cc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C17H19N3O5S/c1-2-15(25-17(22)11-3-5-12(18)6-4-11)16(21)20-13-7-9-14(10-8-13)26(19,23)24/h3-10,15H,2,18H2,1H3,(H,20,21)(H2,19,23,24)
InChIKeyRIGGUVGCNNHEAF-UHFFFAOYSA-N
MW377.42 g/mol
LogP1.49
Rot. Bonds6

About [1-oxo-1-(4-sulfamoylanilino)butan-2-yl] 4-aminobenzoate

[1-oxo-1-(4-sulfamoylanilino)butan-2-yl] 4-aminobenzoate (PubChem CID 25035298) has the molecular formula C17H19N3O5S and a molecular weight of 377.42 g/mol. Its IUPAC name is [1-oxo-1-(4-sulfamoylanilino)butan-2-yl] 4-aminobenzoate.

Molecular Properties

Compound Name[1-oxo-1-(4-sulfamoylanilino)butan-2-yl] 4-aminobenzoate
PubChem CID25035298
Molecular FormulaC17H19N3O5S
Molecular Weight377.42 g/mol
Exact Mass377.10
IUPAC Name[1-oxo-1-(4-sulfamoylanilino)butan-2-yl] 4-aminobenzoate
SMILESCCC(OC(=O)c1ccc(N)cc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C17H19N3O5S/c1-2-15(25-17(22)11-3-5-12(18)6-4-11)16(21)20-13-7-9-14(10-8-13)26(19,23)24/h3-10,15H,2,18H2,1H3,(H,20,21)(H2,19,23,24)
InChIKeyRIGGUVGCNNHEAF-UHFFFAOYSA-N
XLogP1.49
TPSA141.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[1-oxo-1-(4-sulfamoylanilino)butan-2-yl] 2,3-bis(4-methoxyphenyl)quinoxaline-6-carboxylate
CID 25035690
[1-(3-methylanilino)-1-oxobutan-2-yl] 4-aminobenzoate
CID 23803282
4-[2-(3-aminobenzoyl)oxybutanoylamino]benzoic acid
CID 23745029
[(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 4-(methoxymethyl)benzoate
CID 7488811
[(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 4-propoxybenzoate
CID 7211739
[(2S)-1-oxo-1-(4-sulfamoylanilino)butan-2-yl] (E)-3-(furan-2-yl)prop-2-enoate
CID 1250460
[(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 4-methylsulfanylbenzoate
CID 8507698
(2R)-2-bromo-N-(4-sulfamoylphenyl)butanamide
CID 94883529
[(2R)-1-oxo-1-(4-sulfamoylanilino)butan-2-yl] 1,2,3,4-tetrahydroacridine-9-carboxylate
CID 1316810
[(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] pyridine-4-carboxylate
CID 7783819
[(2S)-1-(4-fluoroanilino)-1-oxobutan-2-yl] 3-amino-4-methylbenzoate
CID 41143446
[(2S)-1-oxo-1-(4-sulfamoylanilino)butan-2-yl] (2S)-2-benzamido-4-methylsulfanylbutanoate
CID 41235844

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(4-sulfamoylanilino)butan-2-yl] 4-aminobenzoate?
The IUPAC name of [1-oxo-1-(4-sulfamoylanilino)butan-2-yl] 4-aminobenzoate (CID 25035298) is [1-oxo-1-(4-sulfamoylanilino)butan-2-yl] 4-aminobenzoate.
What is the SMILES notation for [1-oxo-1-(4-sulfamoylanilino)butan-2-yl] 4-aminobenzoate?
The canonical SMILES for [1-oxo-1-(4-sulfamoylanilino)butan-2-yl] 4-aminobenzoate is CCC(OC(=O)c1ccc(N)cc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of [1-oxo-1-(4-sulfamoylanilino)butan-2-yl] 4-aminobenzoate?
The InChIKey is RIGGUVGCNNHEAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O5S/c1-2-15(25-17(22)11-3-5-12(18)6-4-11)16(21)20-13-7-9-14(10-8-13)26(19,23)24/h3-10,15H,2,18H2,1H3,(H,20,21)(H2,19,23,24).
What are the key properties of [1-oxo-1-(4-sulfamoylanilino)butan-2-yl] 4-aminobenzoate?
[1-oxo-1-(4-sulfamoylanilino)butan-2-yl] 4-aminobenzoate has a molecular weight of 377.42 g/mol, XLogP of 1.49, 6 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)butan-2-yl] 4-aminobenzoate is sourced from PubChem (CID 25035298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).