1-[5-chloro-3-(chloromethyl)-2-methylphenyl]sulfonyl-3-ethylpiperidine

C15H21Cl2NO2S — CID 82879451

IUPAC1-[5-chloro-3-(chloromethyl)-2-methylphenyl]sulfonyl-3-ethylpiperidine
SMILESCCC1CCCN(S(=O)(=O)c2cc(Cl)cc(CCl)c2C)C1
InChIInChI=1S/C15H21Cl2NO2S/c1-3-12-5-4-6-18(10-12)21(19,20)15-8-14(17)7-13(9-16)11(15)2/h7-8,12H,3-6,9-10H2,1-2H3
InChIKeySRZVGCJVPQWNSL-UHFFFAOYSA-N
MW350.31 g/mol
LogP4.20
Rot. Bonds4

About 1-[5-chloro-3-(chloromethyl)-2-methylphenyl]sulfonyl-3-ethylpiperidine

1-[5-chloro-3-(chloromethyl)-2-methylphenyl]sulfonyl-3-ethylpiperidine (PubChem CID 82879451) has the molecular formula C15H21Cl2NO2S and a molecular weight of 350.31 g/mol. Its IUPAC name is 1-[5-chloro-3-(chloromethyl)-2-methylphenyl]sulfonyl-3-ethylpiperidine.

Molecular Properties

Compound Name1-[5-chloro-3-(chloromethyl)-2-methylphenyl]sulfonyl-3-ethylpiperidine
PubChem CID82879451
Molecular FormulaC15H21Cl2NO2S
Molecular Weight350.31 g/mol
Exact Mass349.07
IUPAC Name1-[5-chloro-3-(chloromethyl)-2-methylphenyl]sulfonyl-3-ethylpiperidine
SMILESCCC1CCCN(S(=O)(=O)c2cc(Cl)cc(CCl)c2C)C1
InChIInChI=1S/C15H21Cl2NO2S/c1-3-12-5-4-6-18(10-12)21(19,20)15-8-14(17)7-13(9-16)11(15)2/h7-8,12H,3-6,9-10H2,1-2H3
InChIKeySRZVGCJVPQWNSL-UHFFFAOYSA-N
XLogP4.20
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.31
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

[5-chloro-2-methyl-3-(3-methylpiperidin-1-yl)sulfonylphenyl]methanamine
CID 82885080
3-(3-ethylpiperidin-1-yl)sulfonyl-2,5-dimethylaniline
CID 79888899
1-[5-chloro-3-(chloromethyl)-2-methylphenyl]sulfonyl-2-methylpiperidine
CID 82884531
1-[2-(chloromethyl)phenyl]sulfonyl-3-ethylpyrrolidine
CID 113419395
5-chloro-3-(3-ethylpyrrolidin-1-yl)sulfonyl-2-fluoroaniline
CID 103052019
[5-chloro-2-methyl-3-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]phenyl]methanamine
CID 82879496
1-(3-amino-5-chloro-2-methylphenyl)sulfonylpiperidin-3-ol
CID 114378875
[5-chloro-3-(3-methoxypyrrolidin-1-yl)sulfonyl-2-methylphenyl]methanol
CID 103541089
3-ethyl-1-naphthalen-1-ylsulfonylpiperidine
CID 114795787
1-[2-(chloromethyl)phenyl]sulfonyl-3-(methoxymethyl)piperidine
CID 106589952
1-[2,5-dichloro-3-(chloromethyl)phenyl]sulfonyl-3-methoxypyrrolidine
CID 103541205
2-chloro-4-(3-ethylpiperidin-1-yl)sulfonylaniline
CID 115329743

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-3-(chloromethyl)-2-methylphenyl]sulfonyl-3-ethylpiperidine?
The IUPAC name of 1-[5-chloro-3-(chloromethyl)-2-methylphenyl]sulfonyl-3-ethylpiperidine (CID 82879451) is 1-[5-chloro-3-(chloromethyl)-2-methylphenyl]sulfonyl-3-ethylpiperidine.
What is the SMILES notation for 1-[5-chloro-3-(chloromethyl)-2-methylphenyl]sulfonyl-3-ethylpiperidine?
The canonical SMILES for 1-[5-chloro-3-(chloromethyl)-2-methylphenyl]sulfonyl-3-ethylpiperidine is CCC1CCCN(S(=O)(=O)c2cc(Cl)cc(CCl)c2C)C1.
What is the InChIKey of 1-[5-chloro-3-(chloromethyl)-2-methylphenyl]sulfonyl-3-ethylpiperidine?
The InChIKey is SRZVGCJVPQWNSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21Cl2NO2S/c1-3-12-5-4-6-18(10-12)21(19,20)15-8-14(17)7-13(9-16)11(15)2/h7-8,12H,3-6,9-10H2,1-2H3.
What are the key properties of 1-[5-chloro-3-(chloromethyl)-2-methylphenyl]sulfonyl-3-ethylpiperidine?
1-[5-chloro-3-(chloromethyl)-2-methylphenyl]sulfonyl-3-ethylpiperidine has a molecular weight of 350.31 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-3-(chloromethyl)-2-methylphenyl]sulfonyl-3-ethylpiperidine is sourced from PubChem (CID 82879451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).