ethyl 3-[[1-[(3S,4R)-4-aminooxolan-3-yl]pyrazol-4-yl]sulfamoyl]-4-methylbenzoate;hydrochloride

C17H23ClN4O5S — CID 166402533

IUPACethyl 3-[[1-[(3S,4R)-4-aminooxolan-3-yl]pyrazol-4-yl]sulfamoyl]-4-methylbenzoate;hydrochloride
SMILESCCOC(=O)c1ccc(C)c(S(=O)(=O)Nc2cnn([C@@H]3COC[C@@H]3N)c2)c1.Cl
InChIInChI=1S/C17H22N4O5S.ClH/c1-3-26-17(22)12-5-4-11(2)16(6-12)27(23,24)20-13-7-19-21(8-13)15-10-25-9-14(15)18;/h4-8,14-15,20H,3,9-10,18H2,1-2H3;1H/t14-,15+;/m0./s1
InChIKeyDBGINBKISHPQJE-LDXVYITESA-N
MW430.91 g/mol
LogP1.49
Rot. Bonds6

About ethyl 3-[[1-[(3S,4R)-4-aminooxolan-3-yl]pyrazol-4-yl]sulfamoyl]-4-methylbenzoate;hydrochloride

ethyl 3-[[1-[(3S,4R)-4-aminooxolan-3-yl]pyrazol-4-yl]sulfamoyl]-4-methylbenzoate;hydrochloride (PubChem CID 166402533) has the molecular formula C17H23ClN4O5S and a molecular weight of 430.91 g/mol. Its IUPAC name is ethyl 3-[[1-[(3S,4R)-4-aminooxolan-3-yl]pyrazol-4-yl]sulfamoyl]-4-methylbenzoate;hydrochloride.

Molecular Properties

Compound Nameethyl 3-[[1-[(3S,4R)-4-aminooxolan-3-yl]pyrazol-4-yl]sulfamoyl]-4-methylbenzoate;hydrochloride
PubChem CID166402533
Molecular FormulaC17H23ClN4O5S
Molecular Weight430.91 g/mol
Exact Mass430.11
IUPAC Nameethyl 3-[[1-[(3S,4R)-4-aminooxolan-3-yl]pyrazol-4-yl]sulfamoyl]-4-methylbenzoate;hydrochloride
SMILESCCOC(=O)c1ccc(C)c(S(=O)(=O)Nc2cnn([C@@H]3COC[C@@H]3N)c2)c1.Cl
InChIInChI=1S/C17H22N4O5S.ClH/c1-3-26-17(22)12-5-4-11(2)16(6-12)27(23,24)20-13-7-19-21(8-13)15-10-25-9-14(15)18;/h4-8,14-15,20H,3,9-10,18H2,1-2H3;1H/t14-,15+;/m0./s1
InChIKeyDBGINBKISHPQJE-LDXVYITESA-N
XLogP1.49
TPSA125.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.91
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 3-[[1-[(3S,4R)-4-aminooxolan-3-yl]pyrazol-4-yl]sulfamoyl]-4-methylbenzoate;hydrochloride with MolForge

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Related Compounds

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ethyl 3-[(1-amino-2-methylpropan-2-yl)sulfamoyl]-4-methylbenzoate;hydrochloride
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ethyl 4-[(1-cyclopentyl-3-methylpyrazol-4-yl)sulfonylamino]benzoate
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ethyl 3-chloro-4-[[3-[(3,5-dimethylphenyl)sulfamoyl]-4-methylbenzoyl]amino]benzoate
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ethyl 3-[[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-4-methylbenzoate
CID 120714029
ethyl 4-[[4-methyl-3-[(3-methylphenyl)sulfamoyl]benzoyl]amino]benzoate
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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[1-[(3S,4R)-4-aminooxolan-3-yl]pyrazol-4-yl]sulfamoyl]-4-methylbenzoate;hydrochloride?
The IUPAC name of ethyl 3-[[1-[(3S,4R)-4-aminooxolan-3-yl]pyrazol-4-yl]sulfamoyl]-4-methylbenzoate;hydrochloride (CID 166402533) is ethyl 3-[[1-[(3S,4R)-4-aminooxolan-3-yl]pyrazol-4-yl]sulfamoyl]-4-methylbenzoate;hydrochloride.
What is the SMILES notation for ethyl 3-[[1-[(3S,4R)-4-aminooxolan-3-yl]pyrazol-4-yl]sulfamoyl]-4-methylbenzoate;hydrochloride?
The canonical SMILES for ethyl 3-[[1-[(3S,4R)-4-aminooxolan-3-yl]pyrazol-4-yl]sulfamoyl]-4-methylbenzoate;hydrochloride is CCOC(=O)c1ccc(C)c(S(=O)(=O)Nc2cnn([C@@H]3COC[C@@H]3N)c2)c1.Cl.
What is the InChIKey of ethyl 3-[[1-[(3S,4R)-4-aminooxolan-3-yl]pyrazol-4-yl]sulfamoyl]-4-methylbenzoate;hydrochloride?
The InChIKey is DBGINBKISHPQJE-LDXVYITESA-N. The full InChI is InChI=1S/C17H22N4O5S.ClH/c1-3-26-17(22)12-5-4-11(2)16(6-12)27(23,24)20-13-7-19-21(8-13)15-10-25-9-14(15)18;/h4-8,14-15,20H,3,9-10,18H2,1-2H3;1H/t14-,15+;/m0./s1.
What are the key properties of ethyl 3-[[1-[(3S,4R)-4-aminooxolan-3-yl]pyrazol-4-yl]sulfamoyl]-4-methylbenzoate;hydrochloride?
ethyl 3-[[1-[(3S,4R)-4-aminooxolan-3-yl]pyrazol-4-yl]sulfamoyl]-4-methylbenzoate;hydrochloride has a molecular weight of 430.91 g/mol, XLogP of 1.49, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[1-[(3S,4R)-4-aminooxolan-3-yl]pyrazol-4-yl]sulfamoyl]-4-methylbenzoate;hydrochloride is sourced from PubChem (CID 166402533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).