2-chloro-4-(2-ethylazepan-1-yl)sulfonylbenzonitrile

C15H19ClN2O2S — CID 115642626

IUPAC2-chloro-4-(2-ethylazepan-1-yl)sulfonylbenzonitrile
SMILESCCC1CCCCCN1S(=O)(=O)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C15H19ClN2O2S/c1-2-13-6-4-3-5-9-18(13)21(19,20)14-8-7-12(11-17)15(16)10-14/h7-8,10,13H,2-6,9H2,1H3
InChIKeyCCPXSRWSRLLMRM-UHFFFAOYSA-N
MW326.85 g/mol
LogP3.55
Rot. Bonds3

About 2-chloro-4-(2-ethylazepan-1-yl)sulfonylbenzonitrile

2-chloro-4-(2-ethylazepan-1-yl)sulfonylbenzonitrile (PubChem CID 115642626) has the molecular formula C15H19ClN2O2S and a molecular weight of 326.85 g/mol. Its IUPAC name is 2-chloro-4-(2-ethylazepan-1-yl)sulfonylbenzonitrile.

Molecular Properties

Compound Name2-chloro-4-(2-ethylazepan-1-yl)sulfonylbenzonitrile
PubChem CID115642626
Molecular FormulaC15H19ClN2O2S
Molecular Weight326.85 g/mol
Exact Mass326.09
IUPAC Name2-chloro-4-(2-ethylazepan-1-yl)sulfonylbenzonitrile
SMILESCCC1CCCCCN1S(=O)(=O)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C15H19ClN2O2S/c1-2-13-6-4-3-5-9-18(13)21(19,20)14-8-7-12(11-17)15(16)10-14/h7-8,10,13H,2-6,9H2,1H3
InChIKeyCCPXSRWSRLLMRM-UHFFFAOYSA-N
XLogP3.55
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.85
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-4-[(2S)-2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzonitrile
CID 124604581
2-chloro-4-(2-ethylazepan-1-yl)sulfonylaniline
CID 104690556
4-(2-ethylpyrrolidin-1-yl)sulfonyl-2-methylbenzonitrile
CID 106833218
2-chloro-4-(2-ethylpyrrolidin-1-yl)sulfonylaniline
CID 113288410
4-chloro-3-(2-ethylazepan-1-yl)sulfonylbenzonitrile
CID 104689863
(2S)-1-(4-chloro-3-methoxyphenyl)sulfonyl-2-ethylpiperidine
CID 7177581
2-chloro-4-(3-ethylpiperidin-1-yl)sulfonylbenzonitrile
CID 47206307
4-[[(3S,9aR)-3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]sulfonyl]-2-chlorobenzonitrile
CID 97214448
4-[[(3S,9aS)-3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]sulfonyl]-2-chlorobenzonitrile
CID 98847339
(2R)-1-(3-chloro-4-cyanophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 103862708
2-ethyl-1-(4-nitrophenyl)sulfonylpiperidine
CID 2787058
3-(2-ethylpiperidin-1-yl)sulfonylbenzenesulfonyl chloride
CID 43266562

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(2-ethylazepan-1-yl)sulfonylbenzonitrile?
The IUPAC name of 2-chloro-4-(2-ethylazepan-1-yl)sulfonylbenzonitrile (CID 115642626) is 2-chloro-4-(2-ethylazepan-1-yl)sulfonylbenzonitrile.
What is the SMILES notation for 2-chloro-4-(2-ethylazepan-1-yl)sulfonylbenzonitrile?
The canonical SMILES for 2-chloro-4-(2-ethylazepan-1-yl)sulfonylbenzonitrile is CCC1CCCCCN1S(=O)(=O)c1ccc(C#N)c(Cl)c1.
What is the InChIKey of 2-chloro-4-(2-ethylazepan-1-yl)sulfonylbenzonitrile?
The InChIKey is CCPXSRWSRLLMRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O2S/c1-2-13-6-4-3-5-9-18(13)21(19,20)14-8-7-12(11-17)15(16)10-14/h7-8,10,13H,2-6,9H2,1H3.
What are the key properties of 2-chloro-4-(2-ethylazepan-1-yl)sulfonylbenzonitrile?
2-chloro-4-(2-ethylazepan-1-yl)sulfonylbenzonitrile has a molecular weight of 326.85 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(2-ethylazepan-1-yl)sulfonylbenzonitrile is sourced from PubChem (CID 115642626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).