3-[4-(4-chlorophenyl)-3-(4-sulfamoylphenyl)pyrazol-1-yl]prop-2-enyl N-hydroxy-N-methylcarbamodithioate

C20H19ClN4O3S3 — CID 87974182

IUPAC3-[4-(4-chlorophenyl)-3-(4-sulfamoylphenyl)pyrazol-1-yl]prop-2-enyl N-hydroxy-N-methylcarbamodithioate
SMILESCN(O)C(=S)SCC=Cn1cc(-c2ccc(Cl)cc2)c(-c2ccc(S(N)(=O)=O)cc2)n1
InChIInChI=1S/C20H19ClN4O3S3/c1-24(26)20(29)30-12-2-11-25-13-18(14-3-7-16(21)8-4-14)19(23-25)15-5-9-17(10-6-15)31(22,27)28/h2-11,13,26H,12H2,1H3,(H2,22,27,28)
InChIKeyZSDIOMGAYVBWKR-UHFFFAOYSA-N
MW495.05 g/mol
LogP4.33
Rot. Bonds6

About 3-[4-(4-chlorophenyl)-3-(4-sulfamoylphenyl)pyrazol-1-yl]prop-2-enyl N-hydroxy-N-methylcarbamodithioate

3-[4-(4-chlorophenyl)-3-(4-sulfamoylphenyl)pyrazol-1-yl]prop-2-enyl N-hydroxy-N-methylcarbamodithioate (PubChem CID 87974182) has the molecular formula C20H19ClN4O3S3 and a molecular weight of 495.05 g/mol. Its IUPAC name is 3-[4-(4-chlorophenyl)-3-(4-sulfamoylphenyl)pyrazol-1-yl]prop-2-enyl N-hydroxy-N-methylcarbamodithioate.

Molecular Properties

Compound Name3-[4-(4-chlorophenyl)-3-(4-sulfamoylphenyl)pyrazol-1-yl]prop-2-enyl N-hydroxy-N-methylcarbamodithioate
PubChem CID87974182
Molecular FormulaC20H19ClN4O3S3
Molecular Weight495.05 g/mol
Exact Mass494.03
IUPAC Name3-[4-(4-chlorophenyl)-3-(4-sulfamoylphenyl)pyrazol-1-yl]prop-2-enyl N-hydroxy-N-methylcarbamodithioate
SMILESCN(O)C(=S)SCC=Cn1cc(-c2ccc(Cl)cc2)c(-c2ccc(S(N)(=O)=O)cc2)n1
InChIInChI=1S/C20H19ClN4O3S3/c1-24(26)20(29)30-12-2-11-25-13-18(14-3-7-16(21)8-4-14)19(23-25)15-5-9-17(10-6-15)31(22,27)28/h2-11,13,26H,12H2,1H3,(H2,22,27,28)
InChIKeyZSDIOMGAYVBWKR-UHFFFAOYSA-N
XLogP4.33
TPSA101.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.05
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-chlorophenyl)-3-(4-sulfamoylphenyl)pyrazol-1-yl]prop-2-enyl N-hydroxy-N-methylcarbamodithioate?
The IUPAC name of 3-[4-(4-chlorophenyl)-3-(4-sulfamoylphenyl)pyrazol-1-yl]prop-2-enyl N-hydroxy-N-methylcarbamodithioate (CID 87974182) is 3-[4-(4-chlorophenyl)-3-(4-sulfamoylphenyl)pyrazol-1-yl]prop-2-enyl N-hydroxy-N-methylcarbamodithioate.
What is the SMILES notation for 3-[4-(4-chlorophenyl)-3-(4-sulfamoylphenyl)pyrazol-1-yl]prop-2-enyl N-hydroxy-N-methylcarbamodithioate?
The canonical SMILES for 3-[4-(4-chlorophenyl)-3-(4-sulfamoylphenyl)pyrazol-1-yl]prop-2-enyl N-hydroxy-N-methylcarbamodithioate is CN(O)C(=S)SCC=Cn1cc(-c2ccc(Cl)cc2)c(-c2ccc(S(N)(=O)=O)cc2)n1.
What is the InChIKey of 3-[4-(4-chlorophenyl)-3-(4-sulfamoylphenyl)pyrazol-1-yl]prop-2-enyl N-hydroxy-N-methylcarbamodithioate?
The InChIKey is ZSDIOMGAYVBWKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O3S3/c1-24(26)20(29)30-12-2-11-25-13-18(14-3-7-16(21)8-4-14)19(23-25)15-5-9-17(10-6-15)31(22,27)28/h2-11,13,26H,12H2,1H3,(H2,22,27,28).
What are the key properties of 3-[4-(4-chlorophenyl)-3-(4-sulfamoylphenyl)pyrazol-1-yl]prop-2-enyl N-hydroxy-N-methylcarbamodithioate?
3-[4-(4-chlorophenyl)-3-(4-sulfamoylphenyl)pyrazol-1-yl]prop-2-enyl N-hydroxy-N-methylcarbamodithioate has a molecular weight of 495.05 g/mol, XLogP of 4.33, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-chlorophenyl)-3-(4-sulfamoylphenyl)pyrazol-1-yl]prop-2-enyl N-hydroxy-N-methylcarbamodithioate is sourced from PubChem (CID 87974182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).