4-(3,5-dimethylphenoxy)-3-[4-(2-methylpropylsulfonyl)piperazin-1-yl]sulfonylbenzonitrile

C23H29N3O5S2 — CID 59549124

IUPAC4-(3,5-dimethylphenoxy)-3-[4-(2-methylpropylsulfonyl)piperazin-1-yl]sulfonylbenzonitrile
SMILESCc1cc(C)cc(Oc2ccc(C#N)cc2S(=O)(=O)N2CCN(S(=O)(=O)CC(C)C)CC2)c1
InChIInChI=1S/C23H29N3O5S2/c1-17(2)16-32(27,28)25-7-9-26(10-8-25)33(29,30)23-14-20(15-24)5-6-22(23)31-21-12-18(3)11-19(4)13-21/h5-6,11-14,17H,7-10,16H2,1-4H3
InChIKeyKPCNEKCANZTSRM-UHFFFAOYSA-N
MW491.64 g/mol
LogP3.26
Rot. Bonds7

About 4-(3,5-dimethylphenoxy)-3-[4-(2-methylpropylsulfonyl)piperazin-1-yl]sulfonylbenzonitrile

4-(3,5-dimethylphenoxy)-3-[4-(2-methylpropylsulfonyl)piperazin-1-yl]sulfonylbenzonitrile (PubChem CID 59549124) has the molecular formula C23H29N3O5S2 and a molecular weight of 491.64 g/mol. Its IUPAC name is 4-(3,5-dimethylphenoxy)-3-[4-(2-methylpropylsulfonyl)piperazin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name4-(3,5-dimethylphenoxy)-3-[4-(2-methylpropylsulfonyl)piperazin-1-yl]sulfonylbenzonitrile
PubChem CID59549124
Molecular FormulaC23H29N3O5S2
Molecular Weight491.64 g/mol
Exact Mass491.15
IUPAC Name4-(3,5-dimethylphenoxy)-3-[4-(2-methylpropylsulfonyl)piperazin-1-yl]sulfonylbenzonitrile
SMILESCc1cc(C)cc(Oc2ccc(C#N)cc2S(=O)(=O)N2CCN(S(=O)(=O)CC(C)C)CC2)c1
InChIInChI=1S/C23H29N3O5S2/c1-17(2)16-32(27,28)25-7-9-26(10-8-25)33(29,30)23-14-20(15-24)5-6-22(23)31-21-12-18(3)11-19(4)13-21/h5-6,11-14,17H,7-10,16H2,1-4H3
InChIKeyKPCNEKCANZTSRM-UHFFFAOYSA-N
XLogP3.26
TPSA107.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.64
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-(3,5-dimethylphenoxy)-3-[4-(2-methylpropylsulfonyl)piperazin-1-yl]sulfonylbenzonitrile with MolForge

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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-[2-(3,5-dimethylphenoxy)-5-iodophenyl]sulfonylpiperazine
CID 59260774
4-(3-chloro-5-methylphenoxy)-3-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]sulfonylbenzonitrile
CID 161012862
4-(3,5-dimethylphenoxy)-3-(4-ethylpiperazin-1-yl)sulfonylaniline
CID 59442855
4-(3,5-dichlorophenoxy)-3-[4-(3-methoxypropyl)piperazin-1-yl]sulfonylbenzonitrile;hydrochloride
CID 66974908
4-(2,5-difluorophenoxy)-3-(4-propan-2-ylpiperazin-1-yl)sulfonylbenzonitrile;hydrochloride
CID 142764862
1-[2-(3,5-dimethylphenoxy)-5-nitrophenyl]sulfonylpiperazine
CID 59260765
1-[1-[2-(3-chloro-5-methylphenoxy)-5-cyanophenyl]sulfonylpiperidin-4-yl]-3-(furan-2-ylmethyl)urea
CID 58442588
4-(3,5-dichlorophenoxy)-3-[(3R)-3-(2-hydroxyethylamino)pyrrolidin-1-yl]sulfonylbenzonitrile
CID 68520131
4-[[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile
CID 8800456
N-[1-[5-cyano-2-(3,5-dichlorophenoxy)phenyl]sulfonylpiperidin-4-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 53391437

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethylphenoxy)-3-[4-(2-methylpropylsulfonyl)piperazin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 4-(3,5-dimethylphenoxy)-3-[4-(2-methylpropylsulfonyl)piperazin-1-yl]sulfonylbenzonitrile (CID 59549124) is 4-(3,5-dimethylphenoxy)-3-[4-(2-methylpropylsulfonyl)piperazin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 4-(3,5-dimethylphenoxy)-3-[4-(2-methylpropylsulfonyl)piperazin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 4-(3,5-dimethylphenoxy)-3-[4-(2-methylpropylsulfonyl)piperazin-1-yl]sulfonylbenzonitrile is Cc1cc(C)cc(Oc2ccc(C#N)cc2S(=O)(=O)N2CCN(S(=O)(=O)CC(C)C)CC2)c1.
What is the InChIKey of 4-(3,5-dimethylphenoxy)-3-[4-(2-methylpropylsulfonyl)piperazin-1-yl]sulfonylbenzonitrile?
The InChIKey is KPCNEKCANZTSRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O5S2/c1-17(2)16-32(27,28)25-7-9-26(10-8-25)33(29,30)23-14-20(15-24)5-6-22(23)31-21-12-18(3)11-19(4)13-21/h5-6,11-14,17H,7-10,16H2,1-4H3.
What are the key properties of 4-(3,5-dimethylphenoxy)-3-[4-(2-methylpropylsulfonyl)piperazin-1-yl]sulfonylbenzonitrile?
4-(3,5-dimethylphenoxy)-3-[4-(2-methylpropylsulfonyl)piperazin-1-yl]sulfonylbenzonitrile has a molecular weight of 491.64 g/mol, XLogP of 3.26, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethylphenoxy)-3-[4-(2-methylpropylsulfonyl)piperazin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 59549124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).