[5-amino-1-(4-chlorophenyl)sulfonylpyrazol-3-yl] 2,4-dichlorobenzoate

C16H10Cl3N3O4S — CID 4292383

IUPAC[5-amino-1-(4-chlorophenyl)sulfonylpyrazol-3-yl] 2,4-dichlorobenzoate
SMILESNc1cc(OC(=O)c2ccc(Cl)cc2Cl)nn1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H10Cl3N3O4S/c17-9-1-4-11(5-2-9)27(24,25)22-14(20)8-15(21-22)26-16(23)12-6-3-10(18)7-13(12)19/h1-8H,20H2
InChIKeyVVAVVZONAUNWLH-UHFFFAOYSA-N
MW446.70 g/mol
LogP3.88
Rot. Bonds4

About [5-amino-1-(4-chlorophenyl)sulfonylpyrazol-3-yl] 2,4-dichlorobenzoate

[5-amino-1-(4-chlorophenyl)sulfonylpyrazol-3-yl] 2,4-dichlorobenzoate (PubChem CID 4292383) has the molecular formula C16H10Cl3N3O4S and a molecular weight of 446.70 g/mol. Its IUPAC name is [5-amino-1-(4-chlorophenyl)sulfonylpyrazol-3-yl] 2,4-dichlorobenzoate.

Molecular Properties

Compound Name[5-amino-1-(4-chlorophenyl)sulfonylpyrazol-3-yl] 2,4-dichlorobenzoate
PubChem CID4292383
Molecular FormulaC16H10Cl3N3O4S
Molecular Weight446.70 g/mol
Exact Mass444.95
IUPAC Name[5-amino-1-(4-chlorophenyl)sulfonylpyrazol-3-yl] 2,4-dichlorobenzoate
SMILESNc1cc(OC(=O)c2ccc(Cl)cc2Cl)nn1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H10Cl3N3O4S/c17-9-1-4-11(5-2-9)27(24,25)22-14(20)8-15(21-22)26-16(23)12-6-3-10(18)7-13(12)19/h1-8H,20H2
InChIKeyVVAVVZONAUNWLH-UHFFFAOYSA-N
XLogP3.88
TPSA104.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.70
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[5-amino-1-(4-chlorophenyl)sulfonylpyrazol-3-yl] 3-fluorobenzoate
CID 3648038
[5-amino-1-(benzenesulfonyl)pyrazol-3-yl] benzoate
CID 5047498
[5-amino-1-(4-fluorophenyl)sulfonylpyrazol-3-yl] 4-aminobenzoate
CID 166625264
[5-amino-1-(4-bromophenyl)sulfonylpyrazol-3-yl] thiophene-2-carboxylate
CID 5077198
[5-amino-1-(4-methylphenyl)sulfonylpyrazol-3-yl] 4-nitrobenzoate
CID 4164187
[5-amino-1-(4-ethoxyphenyl)sulfonylpyrazol-3-yl] 4-methoxybenzoate
CID 166627901
(1-phenylpyrazol-3-yl) 2,4-dichlorobenzoate
CID 139593811
(3,4-dichlorophenyl) 2,4-dichlorobenzoate
CID 2805035
(2,6-dimethylpyrimidin-4-yl) 2,4-dichlorobenzoate
CID 1476061
[(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate
CID 19293833
(4-chlorophenyl)methyl 2,4-dichlorobenzoate
CID 962047
[4-[[(4-chlorophenyl)sulfonylhydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 4132128

Frequently Asked Questions

What is the IUPAC name of [5-amino-1-(4-chlorophenyl)sulfonylpyrazol-3-yl] 2,4-dichlorobenzoate?
The IUPAC name of [5-amino-1-(4-chlorophenyl)sulfonylpyrazol-3-yl] 2,4-dichlorobenzoate (CID 4292383) is [5-amino-1-(4-chlorophenyl)sulfonylpyrazol-3-yl] 2,4-dichlorobenzoate.
What is the SMILES notation for [5-amino-1-(4-chlorophenyl)sulfonylpyrazol-3-yl] 2,4-dichlorobenzoate?
The canonical SMILES for [5-amino-1-(4-chlorophenyl)sulfonylpyrazol-3-yl] 2,4-dichlorobenzoate is Nc1cc(OC(=O)c2ccc(Cl)cc2Cl)nn1S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of [5-amino-1-(4-chlorophenyl)sulfonylpyrazol-3-yl] 2,4-dichlorobenzoate?
The InChIKey is VVAVVZONAUNWLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Cl3N3O4S/c17-9-1-4-11(5-2-9)27(24,25)22-14(20)8-15(21-22)26-16(23)12-6-3-10(18)7-13(12)19/h1-8H,20H2.
What are the key properties of [5-amino-1-(4-chlorophenyl)sulfonylpyrazol-3-yl] 2,4-dichlorobenzoate?
[5-amino-1-(4-chlorophenyl)sulfonylpyrazol-3-yl] 2,4-dichlorobenzoate has a molecular weight of 446.70 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-1-(4-chlorophenyl)sulfonylpyrazol-3-yl] 2,4-dichlorobenzoate is sourced from PubChem (CID 4292383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).