4-(3-chloro-5-methylphenoxy)-3-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]sulfonylbenzonitrile

C26H23ClFN3O4S — CID 161012862

IUPAC4-(3-chloro-5-methylphenoxy)-3-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]sulfonylbenzonitrile
SMILESCc1cc(Cl)cc(Oc2ccc(C#N)cc2S(=O)(=O)N2CCN(C(=O)Cc3cccc(F)c3)CC2)c1
InChIInChI=1S/C26H23ClFN3O4S/c1-18-11-21(27)16-23(12-18)35-24-6-5-20(17-29)14-25(24)36(33,34)31-9-7-30(8-10-31)26(32)15-19-3-2-4-22(28)13-19/h2-6,11-14,16H,7-10,15H2,1H3
InChIKeyJWLZBRORXIVUGS-UHFFFAOYSA-N
MW528.01 g/mol
LogP4.53
Rot. Bonds6

About 4-(3-chloro-5-methylphenoxy)-3-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]sulfonylbenzonitrile

4-(3-chloro-5-methylphenoxy)-3-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]sulfonylbenzonitrile (PubChem CID 161012862) has the molecular formula C26H23ClFN3O4S and a molecular weight of 528.01 g/mol. Its IUPAC name is 4-(3-chloro-5-methylphenoxy)-3-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name4-(3-chloro-5-methylphenoxy)-3-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]sulfonylbenzonitrile
PubChem CID161012862
Molecular FormulaC26H23ClFN3O4S
Molecular Weight528.01 g/mol
Exact Mass527.11
IUPAC Name4-(3-chloro-5-methylphenoxy)-3-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]sulfonylbenzonitrile
SMILESCc1cc(Cl)cc(Oc2ccc(C#N)cc2S(=O)(=O)N2CCN(C(=O)Cc3cccc(F)c3)CC2)c1
InChIInChI=1S/C26H23ClFN3O4S/c1-18-11-21(27)16-23(12-18)35-24-6-5-20(17-29)14-25(24)36(33,34)31-9-7-30(8-10-31)26(32)15-19-3-2-4-22(28)13-19/h2-6,11-14,16H,7-10,15H2,1H3
InChIKeyJWLZBRORXIVUGS-UHFFFAOYSA-N
XLogP4.53
TPSA90.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.01
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3,5-dimethylphenoxy)-3-(4-pentanoylpiperazin-1-yl)sulfonylbenzonitrile
CID 141283435
4-[5-cyano-2-(3,5-dimethylphenoxy)phenyl]sulfonyl-N-(4-ethylphenyl)piperazine-1-carboxamide
CID 59549125
1-[1-[2-(3-chloro-5-methylphenoxy)-5-cyanophenyl]sulfonylpiperidin-4-yl]-3-(3-fluorophenyl)urea;1-[1-[2-(3-chloro-5-methylphenoxy)-5-cyanophenyl]sulfonylpiperidin-4-yl]-3-[2-(4-fluoropiperidin-1-yl)ethyl]urea;1-[1-[2-(3-chloro-5-methylphenoxy)-5-cyanophenyl]sulfonylpiperidin-4-yl]-3-[2-(4-methylpiperazin-1-yl)ethyl]urea;1-[1-[2-(3-chloro-5-methylphenoxy)-5-cyanophenyl]sulfonylpiperidin-4-yl]-3-(2-piperazin-1-ylethyl)urea
CID 160997229
1-[1-[2-(3-chloro-5-methylphenoxy)-5-cyanophenyl]sulfonylpiperidin-4-yl]-3-(furan-2-ylmethyl)urea
CID 58442588
4-(3,5-dimethylphenoxy)-3-[4-(2-methylpropylsulfonyl)piperazin-1-yl]sulfonylbenzonitrile
CID 59549124
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
1-[4-[2-(3,5-dichlorophenoxy)-5-methylphenyl]sulfonylpiperazin-1-yl]ethanone
CID 90740064
1-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-2-(3-fluorophenyl)ethanone
CID 52897126
4-(3,5-dichlorophenoxy)-3-[4-(3-methoxypropyl)piperazin-1-yl]sulfonylbenzonitrile;hydrochloride
CID 66974908
N-[1-[5-cyano-2-(3,5-dichlorophenoxy)phenyl]sulfonylpiperidin-4-yl]morpholine-4-carboxamide
CID 53391438
1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 9369904
4-(3,5-dichlorophenoxy)-3-[(3R)-3-(2-hydroxyethylamino)pyrrolidin-1-yl]sulfonylbenzonitrile
CID 68520131

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-5-methylphenoxy)-3-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 4-(3-chloro-5-methylphenoxy)-3-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]sulfonylbenzonitrile (CID 161012862) is 4-(3-chloro-5-methylphenoxy)-3-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 4-(3-chloro-5-methylphenoxy)-3-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 4-(3-chloro-5-methylphenoxy)-3-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]sulfonylbenzonitrile is Cc1cc(Cl)cc(Oc2ccc(C#N)cc2S(=O)(=O)N2CCN(C(=O)Cc3cccc(F)c3)CC2)c1.
What is the InChIKey of 4-(3-chloro-5-methylphenoxy)-3-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]sulfonylbenzonitrile?
The InChIKey is JWLZBRORXIVUGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClFN3O4S/c1-18-11-21(27)16-23(12-18)35-24-6-5-20(17-29)14-25(24)36(33,34)31-9-7-30(8-10-31)26(32)15-19-3-2-4-22(28)13-19/h2-6,11-14,16H,7-10,15H2,1H3.
What are the key properties of 4-(3-chloro-5-methylphenoxy)-3-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]sulfonylbenzonitrile?
4-(3-chloro-5-methylphenoxy)-3-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]sulfonylbenzonitrile has a molecular weight of 528.01 g/mol, XLogP of 4.53, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-5-methylphenoxy)-3-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 161012862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).