2-methyl-4-(4-propylpiperazin-1-yl)sulfonylbenzonitrile

C15H21N3O2S — CID 106832995

IUPAC2-methyl-4-(4-propylpiperazin-1-yl)sulfonylbenzonitrile
SMILESCCCN1CCN(S(=O)(=O)c2ccc(C#N)c(C)c2)CC1
InChIInChI=1S/C15H21N3O2S/c1-3-6-17-7-9-18(10-8-17)21(19,20)15-5-4-14(12-16)13(2)11-15/h4-5,11H,3,6-10H2,1-2H3
InChIKeyOFXBBUMBKHQSFU-UHFFFAOYSA-N
MW307.42 g/mol
LogP1.58
Rot. Bonds4

About 2-methyl-4-(4-propylpiperazin-1-yl)sulfonylbenzonitrile

2-methyl-4-(4-propylpiperazin-1-yl)sulfonylbenzonitrile (PubChem CID 106832995) has the molecular formula C15H21N3O2S and a molecular weight of 307.42 g/mol. Its IUPAC name is 2-methyl-4-(4-propylpiperazin-1-yl)sulfonylbenzonitrile.

Molecular Properties

Compound Name2-methyl-4-(4-propylpiperazin-1-yl)sulfonylbenzonitrile
PubChem CID106832995
Molecular FormulaC15H21N3O2S
Molecular Weight307.42 g/mol
Exact Mass307.14
IUPAC Name2-methyl-4-(4-propylpiperazin-1-yl)sulfonylbenzonitrile
SMILESCCCN1CCN(S(=O)(=O)c2ccc(C#N)c(C)c2)CC1
InChIInChI=1S/C15H21N3O2S/c1-3-6-17-7-9-18(10-8-17)21(19,20)15-5-4-14(12-16)13(2)11-15/h4-5,11H,3,6-10H2,1-2H3
InChIKeyOFXBBUMBKHQSFU-UHFFFAOYSA-N
XLogP1.58
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-(aminomethyl)piperidin-1-yl]sulfonyl-2-methylbenzonitrile
CID 106920510
2-methyl-4-(4-methyl-3-oxopiperazin-1-yl)sulfonylbenzonitrile
CID 106833379
2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]acetonitrile
CID 28705350
2-chloro-4-[4-(cyanomethyl)piperazin-1-yl]sulfonylbenzonitrile
CID 115601913
4-(2-ethylpyrrolidin-1-yl)sulfonyl-2-methylbenzonitrile
CID 106833218
1-(4-chloro-3-methylphenyl)sulfonyl-4-(3-methylbutyl)piperazine
CID 113075058
1-(3,4-dimethylphenyl)sulfonyl-4-[2-(4-nitrophenyl)ethyl]piperazine
CID 52673804
2-(4-methylpiperazin-1-yl)-5-(4-methylpiperazin-1-yl)sulfonylbenzonitrile
CID 99802300
2-methyl-4-[3-(methylaminomethyl)piperidin-1-yl]sulfonylbenzonitrile;hydrochloride
CID 120999026
2-methyl-4-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]sulfonylaniline
CID 58962640
(3S)-1-(4-cyano-3-methylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 106831558
6-(4-propylpiperazin-1-yl)sulfonyl-1H-quinolin-2-one
CID 22548557

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(4-propylpiperazin-1-yl)sulfonylbenzonitrile?
The IUPAC name of 2-methyl-4-(4-propylpiperazin-1-yl)sulfonylbenzonitrile (CID 106832995) is 2-methyl-4-(4-propylpiperazin-1-yl)sulfonylbenzonitrile.
What is the SMILES notation for 2-methyl-4-(4-propylpiperazin-1-yl)sulfonylbenzonitrile?
The canonical SMILES for 2-methyl-4-(4-propylpiperazin-1-yl)sulfonylbenzonitrile is CCCN1CCN(S(=O)(=O)c2ccc(C#N)c(C)c2)CC1.
What is the InChIKey of 2-methyl-4-(4-propylpiperazin-1-yl)sulfonylbenzonitrile?
The InChIKey is OFXBBUMBKHQSFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2S/c1-3-6-17-7-9-18(10-8-17)21(19,20)15-5-4-14(12-16)13(2)11-15/h4-5,11H,3,6-10H2,1-2H3.
What are the key properties of 2-methyl-4-(4-propylpiperazin-1-yl)sulfonylbenzonitrile?
2-methyl-4-(4-propylpiperazin-1-yl)sulfonylbenzonitrile has a molecular weight of 307.42 g/mol, XLogP of 1.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(4-propylpiperazin-1-yl)sulfonylbenzonitrile is sourced from PubChem (CID 106832995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).