2-chloro-5-[4-ethyl-3-(1H-imidazol-2-yl)piperazin-1-yl]sulfonylbenzonitrile

C16H18ClN5O2S — CID 128997381

IUPAC2-chloro-5-[4-ethyl-3-(1H-imidazol-2-yl)piperazin-1-yl]sulfonylbenzonitrile
SMILESCCN1CCN(S(=O)(=O)c2ccc(Cl)c(C#N)c2)CC1c1ncc[nH]1
InChIInChI=1S/C16H18ClN5O2S/c1-2-21-7-8-22(11-15(21)16-19-5-6-20-16)25(23,24)13-3-4-14(17)12(9-13)10-18/h3-6,9,15H,2,7-8,11H2,1H3,(H,19,20)
InChIKeyPWVQRSSUXOYGAW-UHFFFAOYSA-N
MW379.87 g/mol
LogP2.00
Rot. Bonds4

About 2-chloro-5-[4-ethyl-3-(1H-imidazol-2-yl)piperazin-1-yl]sulfonylbenzonitrile

2-chloro-5-[4-ethyl-3-(1H-imidazol-2-yl)piperazin-1-yl]sulfonylbenzonitrile (PubChem CID 128997381) has the molecular formula C16H18ClN5O2S and a molecular weight of 379.87 g/mol. Its IUPAC name is 2-chloro-5-[4-ethyl-3-(1H-imidazol-2-yl)piperazin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name2-chloro-5-[4-ethyl-3-(1H-imidazol-2-yl)piperazin-1-yl]sulfonylbenzonitrile
PubChem CID128997381
Molecular FormulaC16H18ClN5O2S
Molecular Weight379.87 g/mol
Exact Mass379.09
IUPAC Name2-chloro-5-[4-ethyl-3-(1H-imidazol-2-yl)piperazin-1-yl]sulfonylbenzonitrile
SMILESCCN1CCN(S(=O)(=O)c2ccc(Cl)c(C#N)c2)CC1c1ncc[nH]1
InChIInChI=1S/C16H18ClN5O2S/c1-2-21-7-8-22(11-15(21)16-19-5-6-20-16)25(23,24)13-3-4-14(17)12(9-13)10-18/h3-6,9,15H,2,7-8,11H2,1H3,(H,19,20)
InChIKeyPWVQRSSUXOYGAW-UHFFFAOYSA-N
XLogP2.00
TPSA93.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.87
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(3S)-4-ethyl-3-(1H-imidazol-2-yl)piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one
CID 129329285
6-[(3S)-4-ethyl-3-(1H-imidazol-2-yl)piperazin-1-yl]sulfonyl-3H-2-benzofuran-1-one
CID 129336647
(2R)-4-[(6-ethoxy-3-pyridinyl)sulfonyl]-1-ethyl-2-(1H-imidazol-2-yl)piperazine
CID 129333564
2-[(3S)-4-ethyl-3-(1H-imidazol-2-yl)piperazin-1-yl]sulfonyl-6-fluorobenzonitrile
CID 129334015
5-[(3R)-4-ethyl-3-(1H-imidazol-2-yl)piperazin-1-yl]sulfonyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine
CID 129332574
3-ethyl-5-[(3S)-4-ethyl-3-(1H-imidazol-2-yl)piperazin-1-yl]sulfonyl-[1,2]oxazolo[5,4-b]pyridine
CID 129335470
2-chloro-5-(3-ethylpiperidin-1-yl)sulfonylbenzonitrile
CID 47304465
2-chloro-5-[(3R)-3-[ethyl(methyl)amino]pyrrolidin-1-yl]sulfonylbenzonitrile
CID 99799665
(2S)-1-ethyl-4-(3-fluoro-4-methoxy-2-methylphenyl)sulfonyl-2-(1H-imidazol-2-yl)piperazine
CID 129341120
3-[(3R)-4-ethyl-3-(1H-imidazol-2-yl)piperazin-1-yl]-2,2-dimethyl-3-oxopropanenitrile
CID 129336485
(2S)-1-ethyl-2-(1H-imidazol-2-yl)-4-(oxan-4-ylmethylsulfonyl)piperazine
CID 129340949
5-[(3S)-3-(1H-imidazol-2-yl)-4-methylpiperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one
CID 129337331

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[4-ethyl-3-(1H-imidazol-2-yl)piperazin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 2-chloro-5-[4-ethyl-3-(1H-imidazol-2-yl)piperazin-1-yl]sulfonylbenzonitrile (CID 128997381) is 2-chloro-5-[4-ethyl-3-(1H-imidazol-2-yl)piperazin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 2-chloro-5-[4-ethyl-3-(1H-imidazol-2-yl)piperazin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 2-chloro-5-[4-ethyl-3-(1H-imidazol-2-yl)piperazin-1-yl]sulfonylbenzonitrile is CCN1CCN(S(=O)(=O)c2ccc(Cl)c(C#N)c2)CC1c1ncc[nH]1.
What is the InChIKey of 2-chloro-5-[4-ethyl-3-(1H-imidazol-2-yl)piperazin-1-yl]sulfonylbenzonitrile?
The InChIKey is PWVQRSSUXOYGAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN5O2S/c1-2-21-7-8-22(11-15(21)16-19-5-6-20-16)25(23,24)13-3-4-14(17)12(9-13)10-18/h3-6,9,15H,2,7-8,11H2,1H3,(H,19,20).
What are the key properties of 2-chloro-5-[4-ethyl-3-(1H-imidazol-2-yl)piperazin-1-yl]sulfonylbenzonitrile?
2-chloro-5-[4-ethyl-3-(1H-imidazol-2-yl)piperazin-1-yl]sulfonylbenzonitrile has a molecular weight of 379.87 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[4-ethyl-3-(1H-imidazol-2-yl)piperazin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 128997381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).