1-[2,5-dichloro-3-(chloromethyl)phenyl]sulfonyl-3-methoxypyrrolidine

C12H14Cl3NO3S — CID 103541205

IUPAC1-[2,5-dichloro-3-(chloromethyl)phenyl]sulfonyl-3-methoxypyrrolidine
SMILESCOC1CCN(S(=O)(=O)c2cc(Cl)cc(CCl)c2Cl)C1
InChIInChI=1S/C12H14Cl3NO3S/c1-19-10-2-3-16(7-10)20(17,18)11-5-9(14)4-8(6-13)12(11)15/h4-5,10H,2-3,6-7H2,1H3
InChIKeyLWKCOMZMXYYFCC-UHFFFAOYSA-N
MW358.67 g/mol
LogP3.14
Rot. Bonds4

About 1-[2,5-dichloro-3-(chloromethyl)phenyl]sulfonyl-3-methoxypyrrolidine

1-[2,5-dichloro-3-(chloromethyl)phenyl]sulfonyl-3-methoxypyrrolidine (PubChem CID 103541205) has the molecular formula C12H14Cl3NO3S and a molecular weight of 358.67 g/mol. Its IUPAC name is 1-[2,5-dichloro-3-(chloromethyl)phenyl]sulfonyl-3-methoxypyrrolidine.

Molecular Properties

Compound Name1-[2,5-dichloro-3-(chloromethyl)phenyl]sulfonyl-3-methoxypyrrolidine
PubChem CID103541205
Molecular FormulaC12H14Cl3NO3S
Molecular Weight358.67 g/mol
Exact Mass356.98
IUPAC Name1-[2,5-dichloro-3-(chloromethyl)phenyl]sulfonyl-3-methoxypyrrolidine
SMILESCOC1CCN(S(=O)(=O)c2cc(Cl)cc(CCl)c2Cl)C1
InChIInChI=1S/C12H14Cl3NO3S/c1-19-10-2-3-16(7-10)20(17,18)11-5-9(14)4-8(6-13)12(11)15/h4-5,10H,2-3,6-7H2,1H3
InChIKeyLWKCOMZMXYYFCC-UHFFFAOYSA-N
XLogP3.14
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.67
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[5-chloro-3-(3-methoxypyrrolidin-1-yl)sulfonyl-2-methylphenyl]methanol
CID 103541089
1-[3-(chloromethyl)-4-fluorophenyl]sulfonyl-3-methoxypyrrolidine
CID 103541203
1-[2-bromo-4-(chloromethyl)phenyl]sulfonyl-3-methoxypyrrolidine
CID 103541208
1-[5-bromo-3-(chloromethyl)-2-fluorophenyl]sulfonyl-3-methoxypiperidine
CID 102969073
2-bromo-5-chloro-3-(3-methoxypiperidin-1-yl)sulfonylaniline
CID 102955319
[2-chloro-3-fluoro-5-(3-methoxypyrrolidin-1-yl)sulfonylphenyl]methanamine
CID 103541465
1-[5-(chloromethyl)-2,3-dimethylphenyl]sulfonyl-3-methoxypiperidine
CID 102969093
4-chloro-3-(3-methoxypyrrolidin-1-yl)sulfonylbenzonitrile
CID 103533540
1-(3-chloro-4-methylphenyl)sulfonyl-3-methoxypyrrolidine
CID 131912181
[3-(3-methoxypyrrolidin-1-yl)sulfonyl-4,5-dimethylphenyl]methanamine
CID 103541381
1-[5-chloro-3-(chloromethyl)-2-methylphenyl]sulfonyl-3-ethylpiperidine
CID 82879451
1-(2-chloro-5-nitrophenyl)sulfonyl-3-methoxypyrrolidine
CID 103532779

Frequently Asked Questions

What is the IUPAC name of 1-[2,5-dichloro-3-(chloromethyl)phenyl]sulfonyl-3-methoxypyrrolidine?
The IUPAC name of 1-[2,5-dichloro-3-(chloromethyl)phenyl]sulfonyl-3-methoxypyrrolidine (CID 103541205) is 1-[2,5-dichloro-3-(chloromethyl)phenyl]sulfonyl-3-methoxypyrrolidine.
What is the SMILES notation for 1-[2,5-dichloro-3-(chloromethyl)phenyl]sulfonyl-3-methoxypyrrolidine?
The canonical SMILES for 1-[2,5-dichloro-3-(chloromethyl)phenyl]sulfonyl-3-methoxypyrrolidine is COC1CCN(S(=O)(=O)c2cc(Cl)cc(CCl)c2Cl)C1.
What is the InChIKey of 1-[2,5-dichloro-3-(chloromethyl)phenyl]sulfonyl-3-methoxypyrrolidine?
The InChIKey is LWKCOMZMXYYFCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl3NO3S/c1-19-10-2-3-16(7-10)20(17,18)11-5-9(14)4-8(6-13)12(11)15/h4-5,10H,2-3,6-7H2,1H3.
What are the key properties of 1-[2,5-dichloro-3-(chloromethyl)phenyl]sulfonyl-3-methoxypyrrolidine?
1-[2,5-dichloro-3-(chloromethyl)phenyl]sulfonyl-3-methoxypyrrolidine has a molecular weight of 358.67 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,5-dichloro-3-(chloromethyl)phenyl]sulfonyl-3-methoxypyrrolidine is sourced from PubChem (CID 103541205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).