3-(2-ethylpiperidin-1-yl)sulfonylbenzenesulfonyl chloride

C13H18ClNO4S2 — CID 43266562

IUPAC3-(2-ethylpiperidin-1-yl)sulfonylbenzenesulfonyl chloride
SMILESCCC1CCCCN1S(=O)(=O)c1cccc(S(=O)(=O)Cl)c1
InChIInChI=1S/C13H18ClNO4S2/c1-2-11-6-3-4-9-15(11)21(18,19)13-8-5-7-12(10-13)20(14,16)17/h5,7-8,10-11H,2-4,6,9H2,1H3
InChIKeyGXVPOUIAYIWLNE-UHFFFAOYSA-N
MW351.88 g/mol
LogP2.57
Rot. Bonds4

About 3-(2-ethylpiperidin-1-yl)sulfonylbenzenesulfonyl chloride

3-(2-ethylpiperidin-1-yl)sulfonylbenzenesulfonyl chloride (PubChem CID 43266562) has the molecular formula C13H18ClNO4S2 and a molecular weight of 351.88 g/mol. Its IUPAC name is 3-(2-ethylpiperidin-1-yl)sulfonylbenzenesulfonyl chloride.

Molecular Properties

Compound Name3-(2-ethylpiperidin-1-yl)sulfonylbenzenesulfonyl chloride
PubChem CID43266562
Molecular FormulaC13H18ClNO4S2
Molecular Weight351.88 g/mol
Exact Mass351.04
IUPAC Name3-(2-ethylpiperidin-1-yl)sulfonylbenzenesulfonyl chloride
SMILESCCC1CCCCN1S(=O)(=O)c1cccc(S(=O)(=O)Cl)c1
InChIInChI=1S/C13H18ClNO4S2/c1-2-11-6-3-4-9-15(11)21(18,19)13-8-5-7-12(10-13)20(14,16)17/h5,7-8,10-11H,2-4,6,9H2,1H3
InChIKeyGXVPOUIAYIWLNE-UHFFFAOYSA-N
XLogP2.57
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.88
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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[3-(2-ethylpiperidin-1-yl)sulfonylphenyl]-pyrrolidin-1-ylmethanone
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2-(bromomethyl)-1-(3-methylphenyl)sulfonylpiperidine
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2-chloro-4-(2-ethylazepan-1-yl)sulfonylaniline
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[1-(3-methylsulfonylphenyl)sulfonylpiperidin-2-yl]methanamine;hydrochloride
CID 119969590
(2S)-1-(4-chloro-3-methoxyphenyl)sulfonyl-2-ethylpiperidine
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2-(chloromethyl)-1-(3-chlorophenyl)sulfonylpiperidine
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[3-(2-ethylpiperidin-1-yl)sulfonylphenyl]-(3-methylpiperidin-1-yl)methanone
CID 109065536
1-(3,4-dimethylphenyl)sulfonyl-2-ethylpyrrolidine
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CID 63879819

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylpiperidin-1-yl)sulfonylbenzenesulfonyl chloride?
The IUPAC name of 3-(2-ethylpiperidin-1-yl)sulfonylbenzenesulfonyl chloride (CID 43266562) is 3-(2-ethylpiperidin-1-yl)sulfonylbenzenesulfonyl chloride.
What is the SMILES notation for 3-(2-ethylpiperidin-1-yl)sulfonylbenzenesulfonyl chloride?
The canonical SMILES for 3-(2-ethylpiperidin-1-yl)sulfonylbenzenesulfonyl chloride is CCC1CCCCN1S(=O)(=O)c1cccc(S(=O)(=O)Cl)c1.
What is the InChIKey of 3-(2-ethylpiperidin-1-yl)sulfonylbenzenesulfonyl chloride?
The InChIKey is GXVPOUIAYIWLNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO4S2/c1-2-11-6-3-4-9-15(11)21(18,19)13-8-5-7-12(10-13)20(14,16)17/h5,7-8,10-11H,2-4,6,9H2,1H3.
What are the key properties of 3-(2-ethylpiperidin-1-yl)sulfonylbenzenesulfonyl chloride?
3-(2-ethylpiperidin-1-yl)sulfonylbenzenesulfonyl chloride has a molecular weight of 351.88 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylpiperidin-1-yl)sulfonylbenzenesulfonyl chloride is sourced from PubChem (CID 43266562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).