1-[5-(chloromethyl)-2,3-difluorophenyl]sulfonyl-3-(methoxymethyl)pyrrolidine

C13H16ClF2NO3S — CID 105118400

IUPAC1-[5-(chloromethyl)-2,3-difluorophenyl]sulfonyl-3-(methoxymethyl)pyrrolidine
SMILESCOCC1CCN(S(=O)(=O)c2cc(CCl)cc(F)c2F)C1
InChIInChI=1S/C13H16ClF2NO3S/c1-20-8-9-2-3-17(7-9)21(18,19)12-5-10(6-14)4-11(15)13(12)16/h4-5,9H,2-3,6-8H2,1H3
InChIKeyBTZZKPFLAKOYJV-UHFFFAOYSA-N
MW339.79 g/mol
LogP2.36
Rot. Bonds5

About 1-[5-(chloromethyl)-2,3-difluorophenyl]sulfonyl-3-(methoxymethyl)pyrrolidine

1-[5-(chloromethyl)-2,3-difluorophenyl]sulfonyl-3-(methoxymethyl)pyrrolidine (PubChem CID 105118400) has the molecular formula C13H16ClF2NO3S and a molecular weight of 339.79 g/mol. Its IUPAC name is 1-[5-(chloromethyl)-2,3-difluorophenyl]sulfonyl-3-(methoxymethyl)pyrrolidine.

Molecular Properties

Compound Name1-[5-(chloromethyl)-2,3-difluorophenyl]sulfonyl-3-(methoxymethyl)pyrrolidine
PubChem CID105118400
Molecular FormulaC13H16ClF2NO3S
Molecular Weight339.79 g/mol
Exact Mass339.05
IUPAC Name1-[5-(chloromethyl)-2,3-difluorophenyl]sulfonyl-3-(methoxymethyl)pyrrolidine
SMILESCOCC1CCN(S(=O)(=O)c2cc(CCl)cc(F)c2F)C1
InChIInChI=1S/C13H16ClF2NO3S/c1-20-8-9-2-3-17(7-9)21(18,19)12-5-10(6-14)4-11(15)13(12)16/h4-5,9H,2-3,6-8H2,1H3
InChIKeyBTZZKPFLAKOYJV-UHFFFAOYSA-N
XLogP2.36
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.79
LogP ≤ 52.36
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

[3,4-difluoro-5-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylphenyl]methanol
CID 105117541
1-[5-(chloromethyl)-2,3-difluorophenyl]sulfonyl-4-ethylpiperidine
CID 105118250
2-[5-(chloromethyl)-2,3-difluorophenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 105118472
1-(2-fluorophenyl)sulfonyl-3-(methoxymethyl)pyrrolidine
CID 64570512
4-[5-(chloromethyl)-2,3-difluorophenyl]sulfonyl-2,6-dimethylthiomorpholine
CID 105118383
4-chloro-2-fluoro-5-[4-(methoxymethyl)piperidin-1-yl]sulfonylaniline
CID 63973442
2,4-difluoro-5-[4-(methoxymethyl)piperidin-1-yl]sulfonylaniline
CID 63973249
1-[2-(chloromethyl)phenyl]sulfonyl-3-(methoxymethyl)piperidine
CID 106589952
5-bromo-3-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-N-methylpyridin-2-amine
CID 64582955
3,4-difluoro-5-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid
CID 105115489
[4-chloro-3-[3-(methoxymethyl)piperidin-1-yl]sulfonylphenyl]methanamine
CID 106590007
2-fluoro-6-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylbenzenecarbothioamide
CID 64598521

Frequently Asked Questions

What is the IUPAC name of 1-[5-(chloromethyl)-2,3-difluorophenyl]sulfonyl-3-(methoxymethyl)pyrrolidine?
The IUPAC name of 1-[5-(chloromethyl)-2,3-difluorophenyl]sulfonyl-3-(methoxymethyl)pyrrolidine (CID 105118400) is 1-[5-(chloromethyl)-2,3-difluorophenyl]sulfonyl-3-(methoxymethyl)pyrrolidine.
What is the SMILES notation for 1-[5-(chloromethyl)-2,3-difluorophenyl]sulfonyl-3-(methoxymethyl)pyrrolidine?
The canonical SMILES for 1-[5-(chloromethyl)-2,3-difluorophenyl]sulfonyl-3-(methoxymethyl)pyrrolidine is COCC1CCN(S(=O)(=O)c2cc(CCl)cc(F)c2F)C1.
What is the InChIKey of 1-[5-(chloromethyl)-2,3-difluorophenyl]sulfonyl-3-(methoxymethyl)pyrrolidine?
The InChIKey is BTZZKPFLAKOYJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClF2NO3S/c1-20-8-9-2-3-17(7-9)21(18,19)12-5-10(6-14)4-11(15)13(12)16/h4-5,9H,2-3,6-8H2,1H3.
What are the key properties of 1-[5-(chloromethyl)-2,3-difluorophenyl]sulfonyl-3-(methoxymethyl)pyrrolidine?
1-[5-(chloromethyl)-2,3-difluorophenyl]sulfonyl-3-(methoxymethyl)pyrrolidine has a molecular weight of 339.79 g/mol, XLogP of 2.36, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(chloromethyl)-2,3-difluorophenyl]sulfonyl-3-(methoxymethyl)pyrrolidine is sourced from PubChem (CID 105118400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).