4-(3,5-dimethylphenoxy)-3-(4-pentanoylpiperazin-1-yl)sulfonylbenzonitrile

C24H29N3O4S — CID 141283435

IUPAC4-(3,5-dimethylphenoxy)-3-(4-pentanoylpiperazin-1-yl)sulfonylbenzonitrile
SMILESCCCCC(=O)N1CCN(S(=O)(=O)c2cc(C#N)ccc2Oc2cc(C)cc(C)c2)CC1
InChIInChI=1S/C24H29N3O4S/c1-4-5-6-24(28)26-9-11-27(12-10-26)32(29,30)23-16-20(17-25)7-8-22(23)31-21-14-18(2)13-19(3)15-21/h7-8,13-16H,4-6,9-12H2,1-3H3
InChIKeyJZQZUQSWFSROFC-UHFFFAOYSA-N
MW455.58 g/mol
LogP3.99
Rot. Bonds7

About 4-(3,5-dimethylphenoxy)-3-(4-pentanoylpiperazin-1-yl)sulfonylbenzonitrile

4-(3,5-dimethylphenoxy)-3-(4-pentanoylpiperazin-1-yl)sulfonylbenzonitrile (PubChem CID 141283435) has the molecular formula C24H29N3O4S and a molecular weight of 455.58 g/mol. Its IUPAC name is 4-(3,5-dimethylphenoxy)-3-(4-pentanoylpiperazin-1-yl)sulfonylbenzonitrile.

Molecular Properties

Compound Name4-(3,5-dimethylphenoxy)-3-(4-pentanoylpiperazin-1-yl)sulfonylbenzonitrile
PubChem CID141283435
Molecular FormulaC24H29N3O4S
Molecular Weight455.58 g/mol
Exact Mass455.19
IUPAC Name4-(3,5-dimethylphenoxy)-3-(4-pentanoylpiperazin-1-yl)sulfonylbenzonitrile
SMILESCCCCC(=O)N1CCN(S(=O)(=O)c2cc(C#N)ccc2Oc2cc(C)cc(C)c2)CC1
InChIInChI=1S/C24H29N3O4S/c1-4-5-6-24(28)26-9-11-27(12-10-26)32(29,30)23-16-20(17-25)7-8-22(23)31-21-14-18(2)13-19(3)15-21/h7-8,13-16H,4-6,9-12H2,1-3H3
InChIKeyJZQZUQSWFSROFC-UHFFFAOYSA-N
XLogP3.99
TPSA90.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.58
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[5-cyano-2-(3,5-dimethylphenoxy)phenyl]sulfonyl-N-(4-ethylphenyl)piperazine-1-carboxamide
CID 59549125
4-(3,5-dimethylphenoxy)-3-[4-(2-methylpropylsulfonyl)piperazin-1-yl]sulfonylbenzonitrile
CID 59549124
4-(3-chloro-5-methylphenoxy)-3-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]sulfonylbenzonitrile
CID 161012862
1-[4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazin-1-yl]pentan-1-one
CID 110817640
1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]pentan-1-one
CID 110817632
1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]pentan-1-one
CID 17191316
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
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-[2-(3,5-dimethylphenoxy)-5-iodophenyl]sulfonylpiperazine
CID 59260774
1-[4-(3-chloro-4-methoxyphenyl)sulfonylpiperazin-1-yl]pentan-1-one
CID 110817644
4-(3,5-dimethylphenoxy)-N,N-dimethyl-3-piperazin-1-ylsulfonylbenzamide
CID 67547734

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethylphenoxy)-3-(4-pentanoylpiperazin-1-yl)sulfonylbenzonitrile?
The IUPAC name of 4-(3,5-dimethylphenoxy)-3-(4-pentanoylpiperazin-1-yl)sulfonylbenzonitrile (CID 141283435) is 4-(3,5-dimethylphenoxy)-3-(4-pentanoylpiperazin-1-yl)sulfonylbenzonitrile.
What is the SMILES notation for 4-(3,5-dimethylphenoxy)-3-(4-pentanoylpiperazin-1-yl)sulfonylbenzonitrile?
The canonical SMILES for 4-(3,5-dimethylphenoxy)-3-(4-pentanoylpiperazin-1-yl)sulfonylbenzonitrile is CCCCC(=O)N1CCN(S(=O)(=O)c2cc(C#N)ccc2Oc2cc(C)cc(C)c2)CC1.
What is the InChIKey of 4-(3,5-dimethylphenoxy)-3-(4-pentanoylpiperazin-1-yl)sulfonylbenzonitrile?
The InChIKey is JZQZUQSWFSROFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O4S/c1-4-5-6-24(28)26-9-11-27(12-10-26)32(29,30)23-16-20(17-25)7-8-22(23)31-21-14-18(2)13-19(3)15-21/h7-8,13-16H,4-6,9-12H2,1-3H3.
What are the key properties of 4-(3,5-dimethylphenoxy)-3-(4-pentanoylpiperazin-1-yl)sulfonylbenzonitrile?
4-(3,5-dimethylphenoxy)-3-(4-pentanoylpiperazin-1-yl)sulfonylbenzonitrile has a molecular weight of 455.58 g/mol, XLogP of 3.99, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethylphenoxy)-3-(4-pentanoylpiperazin-1-yl)sulfonylbenzonitrile is sourced from PubChem (CID 141283435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).