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

C16H14BrN3O3S — CID 22316829

IUPAC4-[5-(4-bromophenyl)-3-(hydroxymethyl)pyrazol-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-n2nc(CO)cc2-c2ccc(Br)cc2)cc1
InChIInChI=1S/C16H14BrN3O3S/c17-12-3-1-11(2-4-12)16-9-13(10-21)19-20(16)14-5-7-15(8-6-14)24(18,22)23/h1-9,21H,10H2,(H2,18,22,23)
InChIKeyGLKLAUDPKPNXRN-UHFFFAOYSA-N
MW408.28 g/mol
LogP2.44
Rot. Bonds4

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

4-[5-(4-bromophenyl)-3-(hydroxymethyl)pyrazol-1-yl]benzenesulfonamide (PubChem CID 22316829) has the molecular formula C16H14BrN3O3S and a molecular weight of 408.28 g/mol. Its IUPAC name is 4-[5-(4-bromophenyl)-3-(hydroxymethyl)pyrazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[5-(4-bromophenyl)-3-(hydroxymethyl)pyrazol-1-yl]benzenesulfonamide
PubChem CID22316829
Molecular FormulaC16H14BrN3O3S
Molecular Weight408.28 g/mol
Exact Mass406.99
IUPAC Name4-[5-(4-bromophenyl)-3-(hydroxymethyl)pyrazol-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-n2nc(CO)cc2-c2ccc(Br)cc2)cc1
InChIInChI=1S/C16H14BrN3O3S/c17-12-3-1-11(2-4-12)16-9-13(10-21)19-20(16)14-5-7-15(8-6-14)24(18,22)23/h1-9,21H,10H2,(H2,18,22,23)
InChIKeyGLKLAUDPKPNXRN-UHFFFAOYSA-N
XLogP2.44
TPSA98.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.28
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-bromophenyl)-3-(hydroxymethyl)pyrazol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[5-(4-bromophenyl)-3-(hydroxymethyl)pyrazol-1-yl]benzenesulfonamide (CID 22316829) is 4-[5-(4-bromophenyl)-3-(hydroxymethyl)pyrazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[5-(4-bromophenyl)-3-(hydroxymethyl)pyrazol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[5-(4-bromophenyl)-3-(hydroxymethyl)pyrazol-1-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(-n2nc(CO)cc2-c2ccc(Br)cc2)cc1.
What is the InChIKey of 4-[5-(4-bromophenyl)-3-(hydroxymethyl)pyrazol-1-yl]benzenesulfonamide?
The InChIKey is GLKLAUDPKPNXRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN3O3S/c17-12-3-1-11(2-4-12)16-9-13(10-21)19-20(16)14-5-7-15(8-6-14)24(18,22)23/h1-9,21H,10H2,(H2,18,22,23).
What are the key properties of 4-[5-(4-bromophenyl)-3-(hydroxymethyl)pyrazol-1-yl]benzenesulfonamide?
4-[5-(4-bromophenyl)-3-(hydroxymethyl)pyrazol-1-yl]benzenesulfonamide has a molecular weight of 408.28 g/mol, XLogP of 2.44, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-bromophenyl)-3-(hydroxymethyl)pyrazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 22316829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).