4-chloro-N-[3-[[4-[3-(3-hydroxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]propyl]benzenesulfonamide

C29H26ClN5O3S — CID 155807426

IUPAC4-chloro-N-[3-[[4-[3-(3-hydroxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]propyl]benzenesulfonamide
SMILESO=S(=O)(NCCCNc1cc(-c2cn(-c3ccccc3)nc2-c2cccc(O)c2)ccn1)c1ccc(Cl)cc1
InChIInChI=1S/C29H26ClN5O3S/c30-23-10-12-26(13-11-23)39(37,38)33-16-5-15-31-28-19-21(14-17-32-28)27-20-35(24-7-2-1-3-8-24)34-29(27)22-6-4-9-25(36)18-22/h1-4,6-14,17-20,33,36H,5,15-16H2,(H,31,32)
InChIKeyUVTXIYNOQLNMPV-UHFFFAOYSA-N
MW560.08 g/mol
LogP5.74
Rot. Bonds10

About 4-chloro-N-[3-[[4-[3-(3-hydroxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]propyl]benzenesulfonamide

4-chloro-N-[3-[[4-[3-(3-hydroxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]propyl]benzenesulfonamide (PubChem CID 155807426) has the molecular formula C29H26ClN5O3S and a molecular weight of 560.08 g/mol. Its IUPAC name is 4-chloro-N-[3-[[4-[3-(3-hydroxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]propyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[3-[[4-[3-(3-hydroxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]propyl]benzenesulfonamide
PubChem CID155807426
Molecular FormulaC29H26ClN5O3S
Molecular Weight560.08 g/mol
Exact Mass559.14
IUPAC Name4-chloro-N-[3-[[4-[3-(3-hydroxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]propyl]benzenesulfonamide
SMILESO=S(=O)(NCCCNc1cc(-c2cn(-c3ccccc3)nc2-c2cccc(O)c2)ccn1)c1ccc(Cl)cc1
InChIInChI=1S/C29H26ClN5O3S/c30-23-10-12-26(13-11-23)39(37,38)33-16-5-15-31-28-19-21(14-17-32-28)27-20-35(24-7-2-1-3-8-24)34-29(27)22-6-4-9-25(36)18-22/h1-4,6-14,17-20,33,36H,5,15-16H2,(H,31,32)
InChIKeyUVTXIYNOQLNMPV-UHFFFAOYSA-N
XLogP5.74
TPSA109.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.08
LogP ≤ 55.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-[[4-[3-(3-hydroxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]propyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[3-[[4-[3-(3-hydroxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]propyl]benzenesulfonamide (CID 155807426) is 4-chloro-N-[3-[[4-[3-(3-hydroxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]propyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[3-[[4-[3-(3-hydroxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]propyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[3-[[4-[3-(3-hydroxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]propyl]benzenesulfonamide is O=S(=O)(NCCCNc1cc(-c2cn(-c3ccccc3)nc2-c2cccc(O)c2)ccn1)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[3-[[4-[3-(3-hydroxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]propyl]benzenesulfonamide?
The InChIKey is UVTXIYNOQLNMPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClN5O3S/c30-23-10-12-26(13-11-23)39(37,38)33-16-5-15-31-28-19-21(14-17-32-28)27-20-35(24-7-2-1-3-8-24)34-29(27)22-6-4-9-25(36)18-22/h1-4,6-14,17-20,33,36H,5,15-16H2,(H,31,32).
What are the key properties of 4-chloro-N-[3-[[4-[3-(3-hydroxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]propyl]benzenesulfonamide?
4-chloro-N-[3-[[4-[3-(3-hydroxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]propyl]benzenesulfonamide has a molecular weight of 560.08 g/mol, XLogP of 5.74, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[3-[[4-[3-(3-hydroxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]amino]propyl]benzenesulfonamide is sourced from PubChem (CID 155807426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).