3-fluoro-N-[3-[[4-[4-(3-hydroxyphenyl)-2-phenyl-1H-imidazol-5-yl]-2-pyridinyl]amino]propyl]benzenesulfonamide

C29H26FN5O3S — CID 162646281

IUPAC3-fluoro-N-[3-[[4-[4-(3-hydroxyphenyl)-2-phenyl-1H-imidazol-5-yl]-2-pyridinyl]amino]propyl]benzenesulfonamide
SMILESO=S(=O)(NCCCNc1cc(-c2[nH]c(-c3ccccc3)nc2-c2cccc(O)c2)ccn1)c1cccc(F)c1
InChIInChI=1S/C29H26FN5O3S/c30-23-10-5-12-25(19-23)39(37,38)33-15-6-14-31-26-18-22(13-16-32-26)28-27(21-9-4-11-24(36)17-21)34-29(35-28)20-7-2-1-3-8-20/h1-5,7-13,16-19,33,36H,6,14-15H2,(H,31,32)(H,34,35)
InChIKeyKEFBHLMWZBEWRF-UHFFFAOYSA-N
MW543.62 g/mol
LogP5.43
Rot. Bonds10

About 3-fluoro-N-[3-[[4-[4-(3-hydroxyphenyl)-2-phenyl-1H-imidazol-5-yl]-2-pyridinyl]amino]propyl]benzenesulfonamide

3-fluoro-N-[3-[[4-[4-(3-hydroxyphenyl)-2-phenyl-1H-imidazol-5-yl]-2-pyridinyl]amino]propyl]benzenesulfonamide (PubChem CID 162646281) has the molecular formula C29H26FN5O3S and a molecular weight of 543.62 g/mol. Its IUPAC name is 3-fluoro-N-[3-[[4-[4-(3-hydroxyphenyl)-2-phenyl-1H-imidazol-5-yl]-2-pyridinyl]amino]propyl]benzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-N-[3-[[4-[4-(3-hydroxyphenyl)-2-phenyl-1H-imidazol-5-yl]-2-pyridinyl]amino]propyl]benzenesulfonamide
PubChem CID162646281
Molecular FormulaC29H26FN5O3S
Molecular Weight543.62 g/mol
Exact Mass543.17
IUPAC Name3-fluoro-N-[3-[[4-[4-(3-hydroxyphenyl)-2-phenyl-1H-imidazol-5-yl]-2-pyridinyl]amino]propyl]benzenesulfonamide
SMILESO=S(=O)(NCCCNc1cc(-c2[nH]c(-c3ccccc3)nc2-c2cccc(O)c2)ccn1)c1cccc(F)c1
InChIInChI=1S/C29H26FN5O3S/c30-23-10-5-12-25(19-23)39(37,38)33-15-6-14-31-26-18-22(13-16-32-26)28-27(21-9-4-11-24(36)17-21)34-29(35-28)20-7-2-1-3-8-20/h1-5,7-13,16-19,33,36H,6,14-15H2,(H,31,32)(H,34,35)
InChIKeyKEFBHLMWZBEWRF-UHFFFAOYSA-N
XLogP5.43
TPSA120.00 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.62
LogP ≤ 55.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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 3-fluoro-N-[3-[[4-[4-(3-hydroxyphenyl)-2-phenyl-1H-imidazol-5-yl]-2-pyridinyl]amino]propyl]benzenesulfonamide?
The IUPAC name of 3-fluoro-N-[3-[[4-[4-(3-hydroxyphenyl)-2-phenyl-1H-imidazol-5-yl]-2-pyridinyl]amino]propyl]benzenesulfonamide (CID 162646281) is 3-fluoro-N-[3-[[4-[4-(3-hydroxyphenyl)-2-phenyl-1H-imidazol-5-yl]-2-pyridinyl]amino]propyl]benzenesulfonamide.
What is the SMILES notation for 3-fluoro-N-[3-[[4-[4-(3-hydroxyphenyl)-2-phenyl-1H-imidazol-5-yl]-2-pyridinyl]amino]propyl]benzenesulfonamide?
The canonical SMILES for 3-fluoro-N-[3-[[4-[4-(3-hydroxyphenyl)-2-phenyl-1H-imidazol-5-yl]-2-pyridinyl]amino]propyl]benzenesulfonamide is O=S(=O)(NCCCNc1cc(-c2[nH]c(-c3ccccc3)nc2-c2cccc(O)c2)ccn1)c1cccc(F)c1.
What is the InChIKey of 3-fluoro-N-[3-[[4-[4-(3-hydroxyphenyl)-2-phenyl-1H-imidazol-5-yl]-2-pyridinyl]amino]propyl]benzenesulfonamide?
The InChIKey is KEFBHLMWZBEWRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FN5O3S/c30-23-10-5-12-25(19-23)39(37,38)33-15-6-14-31-26-18-22(13-16-32-26)28-27(21-9-4-11-24(36)17-21)34-29(35-28)20-7-2-1-3-8-20/h1-5,7-13,16-19,33,36H,6,14-15H2,(H,31,32)(H,34,35).
What are the key properties of 3-fluoro-N-[3-[[4-[4-(3-hydroxyphenyl)-2-phenyl-1H-imidazol-5-yl]-2-pyridinyl]amino]propyl]benzenesulfonamide?
3-fluoro-N-[3-[[4-[4-(3-hydroxyphenyl)-2-phenyl-1H-imidazol-5-yl]-2-pyridinyl]amino]propyl]benzenesulfonamide has a molecular weight of 543.62 g/mol, XLogP of 5.43, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[3-[[4-[4-(3-hydroxyphenyl)-2-phenyl-1H-imidazol-5-yl]-2-pyridinyl]amino]propyl]benzenesulfonamide is sourced from PubChem (CID 162646281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).