4-(2,5-difluorophenoxy)-3-(4-propan-2-ylpiperazin-1-yl)sulfonylbenzonitrile;hydrochloride

C20H22ClF2N3O3S — CID 142764862

IUPAC4-(2,5-difluorophenoxy)-3-(4-propan-2-ylpiperazin-1-yl)sulfonylbenzonitrile;hydrochloride
SMILESCC(C)N1CCN(S(=O)(=O)c2cc(C#N)ccc2Oc2cc(F)ccc2F)CC1.Cl
InChIInChI=1S/C20H21F2N3O3S.ClH/c1-14(2)24-7-9-25(10-8-24)29(26,27)20-11-15(13-23)3-6-18(20)28-19-12-16(21)4-5-17(19)22;/h3-6,11-12,14H,7-10H2,1-2H3;1H
InChIKeyXBQKPFIDMVIHJA-UHFFFAOYSA-N
MW457.93 g/mol
LogP3.77
Rot. Bonds5

About 4-(2,5-difluorophenoxy)-3-(4-propan-2-ylpiperazin-1-yl)sulfonylbenzonitrile;hydrochloride

4-(2,5-difluorophenoxy)-3-(4-propan-2-ylpiperazin-1-yl)sulfonylbenzonitrile;hydrochloride (PubChem CID 142764862) has the molecular formula C20H22ClF2N3O3S and a molecular weight of 457.93 g/mol. Its IUPAC name is 4-(2,5-difluorophenoxy)-3-(4-propan-2-ylpiperazin-1-yl)sulfonylbenzonitrile;hydrochloride.

Molecular Properties

Compound Name4-(2,5-difluorophenoxy)-3-(4-propan-2-ylpiperazin-1-yl)sulfonylbenzonitrile;hydrochloride
PubChem CID142764862
Molecular FormulaC20H22ClF2N3O3S
Molecular Weight457.93 g/mol
Exact Mass457.10
IUPAC Name4-(2,5-difluorophenoxy)-3-(4-propan-2-ylpiperazin-1-yl)sulfonylbenzonitrile;hydrochloride
SMILESCC(C)N1CCN(S(=O)(=O)c2cc(C#N)ccc2Oc2cc(F)ccc2F)CC1.Cl
InChIInChI=1S/C20H21F2N3O3S.ClH/c1-14(2)24-7-9-25(10-8-24)29(26,27)20-11-15(13-23)3-6-18(20)28-19-12-16(21)4-5-17(19)22;/h3-6,11-12,14H,7-10H2,1-2H3;1H
InChIKeyXBQKPFIDMVIHJA-UHFFFAOYSA-N
XLogP3.77
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.93
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-cyano-2-(2,5-difluorophenoxy)benzenesulfonyl iodide
CID 89020213
4-(2,5-dichlorophenoxy)-3-piperazin-1-ylsulfonylbenzonitrile;dihydrochloride
CID 142764853
(2S)-2-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]propanenitrile
CID 8797022
4-(3,5-dimethylphenoxy)-3-[4-(2-methylpropylsulfonyl)piperazin-1-yl]sulfonylbenzonitrile
CID 59549124
2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]propanenitrile
CID 60673369
3-bromo-4-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]benzonitrile
CID 133407955
4-(3,5-dichlorophenoxy)-3-[4-(3-methoxypropyl)piperazin-1-yl]sulfonylbenzonitrile;hydrochloride
CID 66974908
4-(3-chloro-5-methylphenoxy)-3-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]sulfonylbenzonitrile
CID 161012862
3-methoxy-4-piperazin-1-ylsulfonylbenzonitrile;hydrochloride
CID 120999088
4-(2,5-difluorophenoxy)benzonitrile
CID 63269334
1-(2,4-difluorophenyl)sulfonyl-4-[(1R)-1-(4-fluorophenyl)ethyl]piperazine
CID 8771509
tert-butyl 4-[5-cyano-2-(3,5-dichlorophenoxy)phenyl]sulfonyl-1,4-diazepane-1-carboxylate;3-(1,4-diazepan-1-ylsulfonyl)-4-(3,5-dichlorophenoxy)benzonitrile;hydrochloride
CID 158770344

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-difluorophenoxy)-3-(4-propan-2-ylpiperazin-1-yl)sulfonylbenzonitrile;hydrochloride?
The IUPAC name of 4-(2,5-difluorophenoxy)-3-(4-propan-2-ylpiperazin-1-yl)sulfonylbenzonitrile;hydrochloride (CID 142764862) is 4-(2,5-difluorophenoxy)-3-(4-propan-2-ylpiperazin-1-yl)sulfonylbenzonitrile;hydrochloride.
What is the SMILES notation for 4-(2,5-difluorophenoxy)-3-(4-propan-2-ylpiperazin-1-yl)sulfonylbenzonitrile;hydrochloride?
The canonical SMILES for 4-(2,5-difluorophenoxy)-3-(4-propan-2-ylpiperazin-1-yl)sulfonylbenzonitrile;hydrochloride is CC(C)N1CCN(S(=O)(=O)c2cc(C#N)ccc2Oc2cc(F)ccc2F)CC1.Cl.
What is the InChIKey of 4-(2,5-difluorophenoxy)-3-(4-propan-2-ylpiperazin-1-yl)sulfonylbenzonitrile;hydrochloride?
The InChIKey is XBQKPFIDMVIHJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N3O3S.ClH/c1-14(2)24-7-9-25(10-8-24)29(26,27)20-11-15(13-23)3-6-18(20)28-19-12-16(21)4-5-17(19)22;/h3-6,11-12,14H,7-10H2,1-2H3;1H.
What are the key properties of 4-(2,5-difluorophenoxy)-3-(4-propan-2-ylpiperazin-1-yl)sulfonylbenzonitrile;hydrochloride?
4-(2,5-difluorophenoxy)-3-(4-propan-2-ylpiperazin-1-yl)sulfonylbenzonitrile;hydrochloride has a molecular weight of 457.93 g/mol, XLogP of 3.77, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-difluorophenoxy)-3-(4-propan-2-ylpiperazin-1-yl)sulfonylbenzonitrile;hydrochloride is sourced from PubChem (CID 142764862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).