2-[3,5-bis(4-bromophenyl)pyrazol-1-yl]benzenesulfonamide

C21H15Br2N3O2S — CID 67580581

IUPAC2-[3,5-bis(4-bromophenyl)pyrazol-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccccc1-n1nc(-c2ccc(Br)cc2)cc1-c1ccc(Br)cc1
InChIInChI=1S/C21H15Br2N3O2S/c22-16-9-5-14(6-10-16)18-13-20(15-7-11-17(23)12-8-15)26(25-18)19-3-1-2-4-21(19)29(24,27)28/h1-13H,(H2,24,27,28)
InChIKeyDYKPRSULWFKEPM-UHFFFAOYSA-N
MW533.25 g/mol
LogP5.38
Rot. Bonds4

About 2-[3,5-bis(4-bromophenyl)pyrazol-1-yl]benzenesulfonamide

2-[3,5-bis(4-bromophenyl)pyrazol-1-yl]benzenesulfonamide (PubChem CID 67580581) has the molecular formula C21H15Br2N3O2S and a molecular weight of 533.25 g/mol. Its IUPAC name is 2-[3,5-bis(4-bromophenyl)pyrazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-[3,5-bis(4-bromophenyl)pyrazol-1-yl]benzenesulfonamide
PubChem CID67580581
Molecular FormulaC21H15Br2N3O2S
Molecular Weight533.25 g/mol
Exact Mass530.93
IUPAC Name2-[3,5-bis(4-bromophenyl)pyrazol-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccccc1-n1nc(-c2ccc(Br)cc2)cc1-c1ccc(Br)cc1
InChIInChI=1S/C21H15Br2N3O2S/c22-16-9-5-14(6-10-16)18-13-20(15-7-11-17(23)12-8-15)26(25-18)19-3-1-2-4-21(19)29(24,27)28/h1-13H,(H2,24,27,28)
InChIKeyDYKPRSULWFKEPM-UHFFFAOYSA-N
XLogP5.38
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.25
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(4-bromophenyl)pyrazol-1-yl]benzenesulfonamide?
The IUPAC name of 2-[3,5-bis(4-bromophenyl)pyrazol-1-yl]benzenesulfonamide (CID 67580581) is 2-[3,5-bis(4-bromophenyl)pyrazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 2-[3,5-bis(4-bromophenyl)pyrazol-1-yl]benzenesulfonamide?
The canonical SMILES for 2-[3,5-bis(4-bromophenyl)pyrazol-1-yl]benzenesulfonamide is NS(=O)(=O)c1ccccc1-n1nc(-c2ccc(Br)cc2)cc1-c1ccc(Br)cc1.
What is the InChIKey of 2-[3,5-bis(4-bromophenyl)pyrazol-1-yl]benzenesulfonamide?
The InChIKey is DYKPRSULWFKEPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Br2N3O2S/c22-16-9-5-14(6-10-16)18-13-20(15-7-11-17(23)12-8-15)26(25-18)19-3-1-2-4-21(19)29(24,27)28/h1-13H,(H2,24,27,28).
What are the key properties of 2-[3,5-bis(4-bromophenyl)pyrazol-1-yl]benzenesulfonamide?
2-[3,5-bis(4-bromophenyl)pyrazol-1-yl]benzenesulfonamide has a molecular weight of 533.25 g/mol, XLogP of 5.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(4-bromophenyl)pyrazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 67580581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).