[2-(1H-pyrazol-5-yl)phenyl] 3-(diethylsulfamoyl)-4-methylbenzoate

C21H23N3O4S — CID 47085073

IUPAC[2-(1H-pyrazol-5-yl)phenyl] 3-(diethylsulfamoyl)-4-methylbenzoate
SMILESCCN(CC)S(=O)(=O)c1cc(C(=O)Oc2ccccc2-c2ccn[nH]2)ccc1C
InChIInChI=1S/C21H23N3O4S/c1-4-24(5-2)29(26,27)20-14-16(11-10-15(20)3)21(25)28-19-9-7-6-8-17(19)18-12-13-22-23-18/h6-14H,4-5H2,1-3H3,(H,22,23)
InChIKeyHYGQEVUMASRWAF-UHFFFAOYSA-N
MW413.50 g/mol
LogP3.63
Rot. Bonds7

About [2-(1H-pyrazol-5-yl)phenyl] 3-(diethylsulfamoyl)-4-methylbenzoate

[2-(1H-pyrazol-5-yl)phenyl] 3-(diethylsulfamoyl)-4-methylbenzoate (PubChem CID 47085073) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is [2-(1H-pyrazol-5-yl)phenyl] 3-(diethylsulfamoyl)-4-methylbenzoate.

Molecular Properties

Compound Name[2-(1H-pyrazol-5-yl)phenyl] 3-(diethylsulfamoyl)-4-methylbenzoate
PubChem CID47085073
Molecular FormulaC21H23N3O4S
Molecular Weight413.50 g/mol
Exact Mass413.14
IUPAC Name[2-(1H-pyrazol-5-yl)phenyl] 3-(diethylsulfamoyl)-4-methylbenzoate
SMILESCCN(CC)S(=O)(=O)c1cc(C(=O)Oc2ccccc2-c2ccn[nH]2)ccc1C
InChIInChI=1S/C21H23N3O4S/c1-4-24(5-2)29(26,27)20-14-16(11-10-15(20)3)21(25)28-19-9-7-6-8-17(19)18-12-13-22-23-18/h6-14H,4-5H2,1-3H3,(H,22,23)
InChIKeyHYGQEVUMASRWAF-UHFFFAOYSA-N
XLogP3.63
TPSA92.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-methoxycarbonylphenyl) 3-(diethylsulfamoyl)-4-methylbenzoate
CID 4289965
(4-chlorophenyl) 3-(diethylsulfamoyl)-4-methylbenzoate
CID 1381664
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(diethylsulfamoyl)-4-methylbenzoate
CID 55494683
(4-pyrazol-1-ylphenyl)methyl 3-(diethylsulfamoyl)-4-methylbenzoate
CID 27028144
(2-chlorophenyl)methyl 3-(diethylsulfamoyl)-4-methylbenzoate
CID 2546066
(2-anilino-2-oxoethyl) 3-(diethylsulfamoyl)-4-methylbenzoate
CID 2546179
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-(diethylsulfamoyl)-4-methylbenzoate
CID 2545780
N-benzyl-3-(diethylsulfamoyl)-N,4-dimethylbenzamide
CID 27665708
3-(diethylsulfamoyl)-N-[(4-ethylphenyl)methyl]-N,4-dimethylbenzamide
CID 26555928
3-(diethylsulfamoyl)-N,4-dimethyl-N-(3-phenylpropyl)benzamide
CID 55710404
2-(4-methylphenoxy)ethyl 3-(diethylsulfamoyl)-4-methylbenzoate
CID 2545764
N,N-diethyl-5-[[[2-(4-fluorophenyl)acetyl]amino]carbamoyl]-2-methylbenzenesulfonamide
CID 17475869

Frequently Asked Questions

What is the IUPAC name of [2-(1H-pyrazol-5-yl)phenyl] 3-(diethylsulfamoyl)-4-methylbenzoate?
The IUPAC name of [2-(1H-pyrazol-5-yl)phenyl] 3-(diethylsulfamoyl)-4-methylbenzoate (CID 47085073) is [2-(1H-pyrazol-5-yl)phenyl] 3-(diethylsulfamoyl)-4-methylbenzoate.
What is the SMILES notation for [2-(1H-pyrazol-5-yl)phenyl] 3-(diethylsulfamoyl)-4-methylbenzoate?
The canonical SMILES for [2-(1H-pyrazol-5-yl)phenyl] 3-(diethylsulfamoyl)-4-methylbenzoate is CCN(CC)S(=O)(=O)c1cc(C(=O)Oc2ccccc2-c2ccn[nH]2)ccc1C.
What is the InChIKey of [2-(1H-pyrazol-5-yl)phenyl] 3-(diethylsulfamoyl)-4-methylbenzoate?
The InChIKey is HYGQEVUMASRWAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4S/c1-4-24(5-2)29(26,27)20-14-16(11-10-15(20)3)21(25)28-19-9-7-6-8-17(19)18-12-13-22-23-18/h6-14H,4-5H2,1-3H3,(H,22,23).
What are the key properties of [2-(1H-pyrazol-5-yl)phenyl] 3-(diethylsulfamoyl)-4-methylbenzoate?
[2-(1H-pyrazol-5-yl)phenyl] 3-(diethylsulfamoyl)-4-methylbenzoate has a molecular weight of 413.50 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1H-pyrazol-5-yl)phenyl] 3-(diethylsulfamoyl)-4-methylbenzoate is sourced from PubChem (CID 47085073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).