4-[4-chloro-5-(4-chlorophenyl)-3-(hydroxymethyl)pyrazol-1-yl]benzenesulfonamide

C16H13Cl2N3O3S — CID 10644539

IUPAC4-[4-chloro-5-(4-chlorophenyl)-3-(hydroxymethyl)pyrazol-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-n2nc(CO)c(Cl)c2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C16H13Cl2N3O3S/c17-11-3-1-10(2-4-11)16-15(18)14(9-22)20-21(16)12-5-7-13(8-6-12)25(19,23)24/h1-8,22H,9H2,(H2,19,23,24)
InChIKeyQHJFMBANWJZYPJ-UHFFFAOYSA-N
MW398.27 g/mol
LogP2.99
Rot. Bonds4

About 4-[4-chloro-5-(4-chlorophenyl)-3-(hydroxymethyl)pyrazol-1-yl]benzenesulfonamide

4-[4-chloro-5-(4-chlorophenyl)-3-(hydroxymethyl)pyrazol-1-yl]benzenesulfonamide (PubChem CID 10644539) has the molecular formula C16H13Cl2N3O3S and a molecular weight of 398.27 g/mol. Its IUPAC name is 4-[4-chloro-5-(4-chlorophenyl)-3-(hydroxymethyl)pyrazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[4-chloro-5-(4-chlorophenyl)-3-(hydroxymethyl)pyrazol-1-yl]benzenesulfonamide
PubChem CID10644539
Molecular FormulaC16H13Cl2N3O3S
Molecular Weight398.27 g/mol
Exact Mass397.01
IUPAC Name4-[4-chloro-5-(4-chlorophenyl)-3-(hydroxymethyl)pyrazol-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-n2nc(CO)c(Cl)c2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C16H13Cl2N3O3S/c17-11-3-1-10(2-4-11)16-15(18)14(9-22)20-21(16)12-5-7-13(8-6-12)25(19,23)24/h1-8,22H,9H2,(H2,19,23,24)
InChIKeyQHJFMBANWJZYPJ-UHFFFAOYSA-N
XLogP2.99
TPSA98.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.27
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-5-(4-chlorophenyl)-3-(hydroxymethyl)pyrazol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[4-chloro-5-(4-chlorophenyl)-3-(hydroxymethyl)pyrazol-1-yl]benzenesulfonamide (CID 10644539) is 4-[4-chloro-5-(4-chlorophenyl)-3-(hydroxymethyl)pyrazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[4-chloro-5-(4-chlorophenyl)-3-(hydroxymethyl)pyrazol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[4-chloro-5-(4-chlorophenyl)-3-(hydroxymethyl)pyrazol-1-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(-n2nc(CO)c(Cl)c2-c2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-[4-chloro-5-(4-chlorophenyl)-3-(hydroxymethyl)pyrazol-1-yl]benzenesulfonamide?
The InChIKey is QHJFMBANWJZYPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2N3O3S/c17-11-3-1-10(2-4-11)16-15(18)14(9-22)20-21(16)12-5-7-13(8-6-12)25(19,23)24/h1-8,22H,9H2,(H2,19,23,24).
What are the key properties of 4-[4-chloro-5-(4-chlorophenyl)-3-(hydroxymethyl)pyrazol-1-yl]benzenesulfonamide?
4-[4-chloro-5-(4-chlorophenyl)-3-(hydroxymethyl)pyrazol-1-yl]benzenesulfonamide has a molecular weight of 398.27 g/mol, XLogP of 2.99, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-chloro-5-(4-chlorophenyl)-3-(hydroxymethyl)pyrazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 10644539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).