4-[[5-[3-(benzenesulfonamido)phenyl]-1H-pyrazol-3-yl]amino]benzenesulfonamide

C21H19N5O4S2 — CID 6539623

IUPAC4-[[5-[3-(benzenesulfonamido)phenyl]-1H-pyrazol-3-yl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(Nc2cc(-c3cccc(NS(=O)(=O)c4ccccc4)c3)[nH]n2)cc1
InChIInChI=1S/C21H19N5O4S2/c22-31(27,28)18-11-9-16(10-12-18)23-21-14-20(24-25-21)15-5-4-6-17(13-15)26-32(29,30)19-7-2-1-3-8-19/h1-14,26H,(H2,22,27,28)(H2,23,24,25)
InChIKeyQPKLKELWAIIBCT-UHFFFAOYSA-N
MW469.55 g/mol
LogP3.27
Rot. Bonds7

About 4-[[5-[3-(benzenesulfonamido)phenyl]-1H-pyrazol-3-yl]amino]benzenesulfonamide

4-[[5-[3-(benzenesulfonamido)phenyl]-1H-pyrazol-3-yl]amino]benzenesulfonamide (PubChem CID 6539623) has the molecular formula C21H19N5O4S2 and a molecular weight of 469.55 g/mol. Its IUPAC name is 4-[[5-[3-(benzenesulfonamido)phenyl]-1H-pyrazol-3-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[[5-[3-(benzenesulfonamido)phenyl]-1H-pyrazol-3-yl]amino]benzenesulfonamide
PubChem CID6539623
Molecular FormulaC21H19N5O4S2
Molecular Weight469.55 g/mol
Exact Mass469.09
IUPAC Name4-[[5-[3-(benzenesulfonamido)phenyl]-1H-pyrazol-3-yl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(Nc2cc(-c3cccc(NS(=O)(=O)c4ccccc4)c3)[nH]n2)cc1
InChIInChI=1S/C21H19N5O4S2/c22-31(27,28)18-11-9-16(10-12-18)23-21-14-20(24-25-21)15-5-4-6-17(13-15)26-32(29,30)19-7-2-1-3-8-19/h1-14,26H,(H2,22,27,28)(H2,23,24,25)
InChIKeyQPKLKELWAIIBCT-UHFFFAOYSA-N
XLogP3.27
TPSA147.04 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.55
LogP ≤ 53.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[3-(benzenesulfonamido)phenyl]-1H-pyrazol-3-yl]amino]benzenesulfonamide?
The IUPAC name of 4-[[5-[3-(benzenesulfonamido)phenyl]-1H-pyrazol-3-yl]amino]benzenesulfonamide (CID 6539623) is 4-[[5-[3-(benzenesulfonamido)phenyl]-1H-pyrazol-3-yl]amino]benzenesulfonamide.
What is the SMILES notation for 4-[[5-[3-(benzenesulfonamido)phenyl]-1H-pyrazol-3-yl]amino]benzenesulfonamide?
The canonical SMILES for 4-[[5-[3-(benzenesulfonamido)phenyl]-1H-pyrazol-3-yl]amino]benzenesulfonamide is NS(=O)(=O)c1ccc(Nc2cc(-c3cccc(NS(=O)(=O)c4ccccc4)c3)[nH]n2)cc1.
What is the InChIKey of 4-[[5-[3-(benzenesulfonamido)phenyl]-1H-pyrazol-3-yl]amino]benzenesulfonamide?
The InChIKey is QPKLKELWAIIBCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O4S2/c22-31(27,28)18-11-9-16(10-12-18)23-21-14-20(24-25-21)15-5-4-6-17(13-15)26-32(29,30)19-7-2-1-3-8-19/h1-14,26H,(H2,22,27,28)(H2,23,24,25).
What are the key properties of 4-[[5-[3-(benzenesulfonamido)phenyl]-1H-pyrazol-3-yl]amino]benzenesulfonamide?
4-[[5-[3-(benzenesulfonamido)phenyl]-1H-pyrazol-3-yl]amino]benzenesulfonamide has a molecular weight of 469.55 g/mol, XLogP of 3.27, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[3-(benzenesulfonamido)phenyl]-1H-pyrazol-3-yl]amino]benzenesulfonamide is sourced from PubChem (CID 6539623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).