2-[4-(4-ethyl-3-methylpiperazin-1-yl)sulfonylphenyl]acetonitrile

C15H21N3O2S — CID 79203535

IUPAC2-[4-(4-ethyl-3-methylpiperazin-1-yl)sulfonylphenyl]acetonitrile
SMILESCCN1CCN(S(=O)(=O)c2ccc(CC#N)cc2)CC1C
InChIInChI=1S/C15H21N3O2S/c1-3-17-10-11-18(12-13(17)2)21(19,20)15-6-4-14(5-7-15)8-9-16/h4-7,13H,3,8,10-12H2,1-2H3
InChIKeyODLHXNYDWXVZCT-UHFFFAOYSA-N
MW307.42 g/mol
LogP1.47
Rot. Bonds4

About 2-[4-(4-ethyl-3-methylpiperazin-1-yl)sulfonylphenyl]acetonitrile

2-[4-(4-ethyl-3-methylpiperazin-1-yl)sulfonylphenyl]acetonitrile (PubChem CID 79203535) has the molecular formula C15H21N3O2S and a molecular weight of 307.42 g/mol. Its IUPAC name is 2-[4-(4-ethyl-3-methylpiperazin-1-yl)sulfonylphenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-(4-ethyl-3-methylpiperazin-1-yl)sulfonylphenyl]acetonitrile
PubChem CID79203535
Molecular FormulaC15H21N3O2S
Molecular Weight307.42 g/mol
Exact Mass307.14
IUPAC Name2-[4-(4-ethyl-3-methylpiperazin-1-yl)sulfonylphenyl]acetonitrile
SMILESCCN1CCN(S(=O)(=O)c2ccc(CC#N)cc2)CC1C
InChIInChI=1S/C15H21N3O2S/c1-3-17-10-11-18(12-13(17)2)21(19,20)15-6-4-14(5-7-15)8-9-16/h4-7,13H,3,8,10-12H2,1-2H3
InChIKeyODLHXNYDWXVZCT-UHFFFAOYSA-N
XLogP1.47
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 ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(2-methylthiomorpholin-4-yl)sulfonylphenyl]acetonitrile
CID 115671948
2-[4-(3,4-dimethylpiperidin-1-yl)sulfonylphenyl]acetonitrile
CID 115872304
N-ethyl-4-(4-ethyl-3-methylpiperazin-1-yl)sulfonylaniline
CID 63605307
2-[4-[3-(1-aminoethyl)pyrrolidin-1-yl]sulfonylphenyl]acetonitrile
CID 103976027
2-[4-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]sulfonylphenyl]acetonitrile
CID 79410030
2-[4-(3-aminopyrrolidin-1-yl)sulfonylphenyl]acetonitrile
CID 165180543
2-[4-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonylphenyl]acetonitrile
CID 79185826
2-[4-(4-propan-2-ylpiperidin-1-yl)sulfonylphenyl]acetonitrile
CID 103721169
2-[4-(3-ethoxypiperidin-1-yl)sulfonylphenyl]acetonitrile
CID 79186274
[5-(4-ethyl-3-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]methanamine
CID 114613509
2-[4-[2-(1-aminoethyl)morpholin-4-yl]sulfonylphenyl]acetonitrile
CID 115315299
2-[4-(2-methylpyrrolidin-1-yl)sulfonylphenyl]acetonitrile
CID 79186615

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-ethyl-3-methylpiperazin-1-yl)sulfonylphenyl]acetonitrile?
The IUPAC name of 2-[4-(4-ethyl-3-methylpiperazin-1-yl)sulfonylphenyl]acetonitrile (CID 79203535) is 2-[4-(4-ethyl-3-methylpiperazin-1-yl)sulfonylphenyl]acetonitrile.
What is the SMILES notation for 2-[4-(4-ethyl-3-methylpiperazin-1-yl)sulfonylphenyl]acetonitrile?
The canonical SMILES for 2-[4-(4-ethyl-3-methylpiperazin-1-yl)sulfonylphenyl]acetonitrile is CCN1CCN(S(=O)(=O)c2ccc(CC#N)cc2)CC1C.
What is the InChIKey of 2-[4-(4-ethyl-3-methylpiperazin-1-yl)sulfonylphenyl]acetonitrile?
The InChIKey is ODLHXNYDWXVZCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2S/c1-3-17-10-11-18(12-13(17)2)21(19,20)15-6-4-14(5-7-15)8-9-16/h4-7,13H,3,8,10-12H2,1-2H3.
What are the key properties of 2-[4-(4-ethyl-3-methylpiperazin-1-yl)sulfonylphenyl]acetonitrile?
2-[4-(4-ethyl-3-methylpiperazin-1-yl)sulfonylphenyl]acetonitrile has a molecular weight of 307.42 g/mol, XLogP of 1.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-ethyl-3-methylpiperazin-1-yl)sulfonylphenyl]acetonitrile is sourced from PubChem (CID 79203535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).