1-[5-(chloromethyl)-2,3-dimethylphenyl]sulfonyl-3,4-dimethylpyrrolidine

C15H22ClNO2S — CID 79184083

IUPAC1-[5-(chloromethyl)-2,3-dimethylphenyl]sulfonyl-3,4-dimethylpyrrolidine
SMILESCc1cc(CCl)cc(S(=O)(=O)N2CC(C)C(C)C2)c1C
InChIInChI=1S/C15H22ClNO2S/c1-10-5-14(7-16)6-15(13(10)4)20(18,19)17-8-11(2)12(3)9-17/h5-6,11-12H,7-9H2,1-4H3
InChIKeyXFCIDXPPNCNBLG-UHFFFAOYSA-N
MW315.87 g/mol
LogP3.32
Rot. Bonds3

About 1-[5-(chloromethyl)-2,3-dimethylphenyl]sulfonyl-3,4-dimethylpyrrolidine

1-[5-(chloromethyl)-2,3-dimethylphenyl]sulfonyl-3,4-dimethylpyrrolidine (PubChem CID 79184083) has the molecular formula C15H22ClNO2S and a molecular weight of 315.87 g/mol. Its IUPAC name is 1-[5-(chloromethyl)-2,3-dimethylphenyl]sulfonyl-3,4-dimethylpyrrolidine.

Molecular Properties

Compound Name1-[5-(chloromethyl)-2,3-dimethylphenyl]sulfonyl-3,4-dimethylpyrrolidine
PubChem CID79184083
Molecular FormulaC15H22ClNO2S
Molecular Weight315.87 g/mol
Exact Mass315.11
IUPAC Name1-[5-(chloromethyl)-2,3-dimethylphenyl]sulfonyl-3,4-dimethylpyrrolidine
SMILESCc1cc(CCl)cc(S(=O)(=O)N2CC(C)C(C)C2)c1C
InChIInChI=1S/C15H22ClNO2S/c1-10-5-14(7-16)6-15(13(10)4)20(18,19)17-8-11(2)12(3)9-17/h5-6,11-12H,7-9H2,1-4H3
InChIKeyXFCIDXPPNCNBLG-UHFFFAOYSA-N
XLogP3.32
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.87
LogP ≤ 53.32
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

1-[5-(chloromethyl)-2-ethylphenyl]sulfonyl-3,4-dimethylpyrrolidine
CID 79183302
(2S,6R)-4-[3-bromo-5-(chloromethyl)-2-methylphenyl]sulfonyl-2,6-dimethylmorpholine
CID 104961513
[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-4,5-dimethylphenyl]methanol
CID 104961498
1-[5-(chloromethyl)-2,3-dimethylphenyl]sulfonyl-3-methoxypiperidine
CID 102969093
4-[3-bromo-5-(chloromethyl)-2-methylphenyl]sulfonyl-1,2-dimethylpiperazine
CID 81480971
3-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-2,5-dimethylaniline
CID 79889840
1-[3-bromo-5-(chloromethyl)-2-methylphenyl]sulfonylazepane
CID 81488201
4-[5-(chloromethyl)-2,3-difluorophenyl]sulfonyl-2,6-dimethylthiomorpholine
CID 105118383
3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4,5-dimethylaniline
CID 43097472
1-[3-(chloromethyl)-2,4-difluorophenyl]sulfonyl-3,4-dimethylpyrrolidine
CID 79184739
4-[2-bromo-5-(chloromethyl)-3-methylphenyl]sulfonyl-2-methyl-1,4-oxazepane
CID 114363592
1-[2-bromo-5-(chloromethyl)-3-methylphenyl]sulfonyl-4-methylazepane
CID 114363626

Frequently Asked Questions

What is the IUPAC name of 1-[5-(chloromethyl)-2,3-dimethylphenyl]sulfonyl-3,4-dimethylpyrrolidine?
The IUPAC name of 1-[5-(chloromethyl)-2,3-dimethylphenyl]sulfonyl-3,4-dimethylpyrrolidine (CID 79184083) is 1-[5-(chloromethyl)-2,3-dimethylphenyl]sulfonyl-3,4-dimethylpyrrolidine.
What is the SMILES notation for 1-[5-(chloromethyl)-2,3-dimethylphenyl]sulfonyl-3,4-dimethylpyrrolidine?
The canonical SMILES for 1-[5-(chloromethyl)-2,3-dimethylphenyl]sulfonyl-3,4-dimethylpyrrolidine is Cc1cc(CCl)cc(S(=O)(=O)N2CC(C)C(C)C2)c1C.
What is the InChIKey of 1-[5-(chloromethyl)-2,3-dimethylphenyl]sulfonyl-3,4-dimethylpyrrolidine?
The InChIKey is XFCIDXPPNCNBLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNO2S/c1-10-5-14(7-16)6-15(13(10)4)20(18,19)17-8-11(2)12(3)9-17/h5-6,11-12H,7-9H2,1-4H3.
What are the key properties of 1-[5-(chloromethyl)-2,3-dimethylphenyl]sulfonyl-3,4-dimethylpyrrolidine?
1-[5-(chloromethyl)-2,3-dimethylphenyl]sulfonyl-3,4-dimethylpyrrolidine has a molecular weight of 315.87 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(chloromethyl)-2,3-dimethylphenyl]sulfonyl-3,4-dimethylpyrrolidine is sourced from PubChem (CID 79184083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).