4-[2-[4-chloro-3-(4-hydroxypiperidin-1-yl)sulfonylphenyl]-1H-imidazol-5-yl]-2-fluorobenzonitrile

C21H18ClFN4O3S — CID 122595847

IUPAC4-[2-[4-chloro-3-(4-hydroxypiperidin-1-yl)sulfonylphenyl]-1H-imidazol-5-yl]-2-fluorobenzonitrile
SMILESN#Cc1ccc(-c2cnc(-c3ccc(Cl)c(S(=O)(=O)N4CCC(O)CC4)c3)[nH]2)cc1F
InChIInChI=1S/C21H18ClFN4O3S/c22-17-4-3-14(10-20(17)31(29,30)27-7-5-16(28)6-8-27)21-25-12-19(26-21)13-1-2-15(11-24)18(23)9-13/h1-4,9-10,12,16,28H,5-8H2,(H,25,26)
InChIKeyPJRXWPVQWGSJQK-UHFFFAOYSA-N
MW460.92 g/mol
LogP3.55
Rot. Bonds4

About 4-[2-[4-chloro-3-(4-hydroxypiperidin-1-yl)sulfonylphenyl]-1H-imidazol-5-yl]-2-fluorobenzonitrile

4-[2-[4-chloro-3-(4-hydroxypiperidin-1-yl)sulfonylphenyl]-1H-imidazol-5-yl]-2-fluorobenzonitrile (PubChem CID 122595847) has the molecular formula C21H18ClFN4O3S and a molecular weight of 460.92 g/mol. Its IUPAC name is 4-[2-[4-chloro-3-(4-hydroxypiperidin-1-yl)sulfonylphenyl]-1H-imidazol-5-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[2-[4-chloro-3-(4-hydroxypiperidin-1-yl)sulfonylphenyl]-1H-imidazol-5-yl]-2-fluorobenzonitrile
PubChem CID122595847
Molecular FormulaC21H18ClFN4O3S
Molecular Weight460.92 g/mol
Exact Mass460.08
IUPAC Name4-[2-[4-chloro-3-(4-hydroxypiperidin-1-yl)sulfonylphenyl]-1H-imidazol-5-yl]-2-fluorobenzonitrile
SMILESN#Cc1ccc(-c2cnc(-c3ccc(Cl)c(S(=O)(=O)N4CCC(O)CC4)c3)[nH]2)cc1F
InChIInChI=1S/C21H18ClFN4O3S/c22-17-4-3-14(10-20(17)31(29,30)27-7-5-16(28)6-8-27)21-25-12-19(26-21)13-1-2-15(11-24)18(23)9-13/h1-4,9-10,12,16,28H,5-8H2,(H,25,26)
InChIKeyPJRXWPVQWGSJQK-UHFFFAOYSA-N
XLogP3.55
TPSA110.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.92
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(4R)-1-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylazepan-4-ol
CID 122594731
1-[2-chloro-5-[5-(4-methylphenyl)-1H-imidazol-2-yl]phenyl]sulfonylpiperidin-4-ol
CID 122594630
5-[3-[4-chloro-3-(4-hydroxypiperidin-1-yl)sulfonylphenyl]-1H-pyrazol-5-yl]-2-fluorobenzonitrile
CID 122595956
(3R,6S)-1-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylazepane-3,6-diol
CID 122594773
1-[2-chloro-5-[5-[4-(2,2,2-trifluoroethyl)phenyl]-1H-imidazol-2-yl]phenyl]sulfonylpiperidin-4-ol
CID 122595824
1-[5-[5-(1,3-benzoxazol-5-yl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylpiperidin-4-ol
CID 122594613
(3R,4R)-1-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylpyrrolidine-3,4-diol
CID 122594725
1-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylazepan-3-ol
CID 122594660
1-[2-chloro-5-(5-thiophen-2-yl-1H-imidazol-2-yl)phenyl]sulfonylpiperidin-4-ol
CID 122594560
(1R,5S,7R)-3-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonyl-3-azabicyclo[5.1.0]octan-5-ol
CID 122594575
1-[2-chloro-5-[5-[2-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]phenyl]sulfonylpiperidin-4-ol
CID 122594627
1-[5-[5-(3-bromo-4-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfonylpiperidine
CID 122594576

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-chloro-3-(4-hydroxypiperidin-1-yl)sulfonylphenyl]-1H-imidazol-5-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[2-[4-chloro-3-(4-hydroxypiperidin-1-yl)sulfonylphenyl]-1H-imidazol-5-yl]-2-fluorobenzonitrile (CID 122595847) is 4-[2-[4-chloro-3-(4-hydroxypiperidin-1-yl)sulfonylphenyl]-1H-imidazol-5-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[2-[4-chloro-3-(4-hydroxypiperidin-1-yl)sulfonylphenyl]-1H-imidazol-5-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[2-[4-chloro-3-(4-hydroxypiperidin-1-yl)sulfonylphenyl]-1H-imidazol-5-yl]-2-fluorobenzonitrile is N#Cc1ccc(-c2cnc(-c3ccc(Cl)c(S(=O)(=O)N4CCC(O)CC4)c3)[nH]2)cc1F.
What is the InChIKey of 4-[2-[4-chloro-3-(4-hydroxypiperidin-1-yl)sulfonylphenyl]-1H-imidazol-5-yl]-2-fluorobenzonitrile?
The InChIKey is PJRXWPVQWGSJQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN4O3S/c22-17-4-3-14(10-20(17)31(29,30)27-7-5-16(28)6-8-27)21-25-12-19(26-21)13-1-2-15(11-24)18(23)9-13/h1-4,9-10,12,16,28H,5-8H2,(H,25,26).
What are the key properties of 4-[2-[4-chloro-3-(4-hydroxypiperidin-1-yl)sulfonylphenyl]-1H-imidazol-5-yl]-2-fluorobenzonitrile?
4-[2-[4-chloro-3-(4-hydroxypiperidin-1-yl)sulfonylphenyl]-1H-imidazol-5-yl]-2-fluorobenzonitrile has a molecular weight of 460.92 g/mol, XLogP of 3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-chloro-3-(4-hydroxypiperidin-1-yl)sulfonylphenyl]-1H-imidazol-5-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 122595847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).