4-chloro-3-(2-ethylazepan-1-yl)sulfonylbenzonitrile

C15H19ClN2O2S — CID 104689863

IUPAC4-chloro-3-(2-ethylazepan-1-yl)sulfonylbenzonitrile
SMILESCCC1CCCCCN1S(=O)(=O)c1cc(C#N)ccc1Cl
InChIInChI=1S/C15H19ClN2O2S/c1-2-13-6-4-3-5-9-18(13)21(19,20)15-10-12(11-17)7-8-14(15)16/h7-8,10,13H,2-6,9H2,1H3
InChIKeyUOZCKHIGGGVTIU-UHFFFAOYSA-N
MW326.85 g/mol
LogP3.55
Rot. Bonds3

About 4-chloro-3-(2-ethylazepan-1-yl)sulfonylbenzonitrile

4-chloro-3-(2-ethylazepan-1-yl)sulfonylbenzonitrile (PubChem CID 104689863) has the molecular formula C15H19ClN2O2S and a molecular weight of 326.85 g/mol. Its IUPAC name is 4-chloro-3-(2-ethylazepan-1-yl)sulfonylbenzonitrile.

Molecular Properties

Compound Name4-chloro-3-(2-ethylazepan-1-yl)sulfonylbenzonitrile
PubChem CID104689863
Molecular FormulaC15H19ClN2O2S
Molecular Weight326.85 g/mol
Exact Mass326.09
IUPAC Name4-chloro-3-(2-ethylazepan-1-yl)sulfonylbenzonitrile
SMILESCCC1CCCCCN1S(=O)(=O)c1cc(C#N)ccc1Cl
InChIInChI=1S/C15H19ClN2O2S/c1-2-13-6-4-3-5-9-18(13)21(19,20)15-10-12(11-17)7-8-14(15)16/h7-8,10,13H,2-6,9H2,1H3
InChIKeyUOZCKHIGGGVTIU-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

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2-chloro-4-(2-ethylazepan-1-yl)sulfonylbenzonitrile
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4-chloro-3-(2-ethylpiperidin-1-yl)sulfonylbenzenecarbothioamide
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methyl 4-chloro-3-(2-ethylpiperidin-1-yl)sulfonylbenzoate
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3-chloro-4-[(2R)-2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzonitrile
CID 99617701
2-chloro-4-(2-ethylazepan-1-yl)sulfonylaniline
CID 104690556
4-[2-(2-hydroxyethyl)piperidin-1-yl]sulfonyl-3-methylbenzonitrile
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3-[1-(2-chloro-4-cyanophenyl)sulfonylpyrrolidin-2-yl]propanoic acid
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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(2-ethylazepan-1-yl)sulfonylbenzonitrile?
The IUPAC name of 4-chloro-3-(2-ethylazepan-1-yl)sulfonylbenzonitrile (CID 104689863) is 4-chloro-3-(2-ethylazepan-1-yl)sulfonylbenzonitrile.
What is the SMILES notation for 4-chloro-3-(2-ethylazepan-1-yl)sulfonylbenzonitrile?
The canonical SMILES for 4-chloro-3-(2-ethylazepan-1-yl)sulfonylbenzonitrile is CCC1CCCCCN1S(=O)(=O)c1cc(C#N)ccc1Cl.
What is the InChIKey of 4-chloro-3-(2-ethylazepan-1-yl)sulfonylbenzonitrile?
The InChIKey is UOZCKHIGGGVTIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O2S/c1-2-13-6-4-3-5-9-18(13)21(19,20)15-10-12(11-17)7-8-14(15)16/h7-8,10,13H,2-6,9H2,1H3.
What are the key properties of 4-chloro-3-(2-ethylazepan-1-yl)sulfonylbenzonitrile?
4-chloro-3-(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 4-chloro-3-(2-ethylazepan-1-yl)sulfonylbenzonitrile is sourced from PubChem (CID 104689863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).