1-(3-chlorobutylsulfonyl)-2-methylpyrrolidine

C9H18ClNO2S — CID 13468222

IUPAC1-(3-chlorobutylsulfonyl)-2-methylpyrrolidine
SMILESCC(Cl)CCS(=O)(=O)N1CCCC1C
InChIInChI=1S/C9H18ClNO2S/c1-8(10)5-7-14(12,13)11-6-3-4-9(11)2/h8-9H,3-7H2,1-2H3
InChIKeyGTFWMBSGXBZPSO-UHFFFAOYSA-N
MW239.77 g/mol
LogP1.82
Rot. Bonds4

About 1-(3-chlorobutylsulfonyl)-2-methylpyrrolidine

1-(3-chlorobutylsulfonyl)-2-methylpyrrolidine (PubChem CID 13468222) has the molecular formula C9H18ClNO2S and a molecular weight of 239.77 g/mol. Its IUPAC name is 1-(3-chlorobutylsulfonyl)-2-methylpyrrolidine.

Molecular Properties

Compound Name1-(3-chlorobutylsulfonyl)-2-methylpyrrolidine
PubChem CID13468222
Molecular FormulaC9H18ClNO2S
Molecular Weight239.77 g/mol
Exact Mass239.07
IUPAC Name1-(3-chlorobutylsulfonyl)-2-methylpyrrolidine
SMILESCC(Cl)CCS(=O)(=O)N1CCCC1C
InChIInChI=1S/C9H18ClNO2S/c1-8(10)5-7-14(12,13)11-6-3-4-9(11)2/h8-9H,3-7H2,1-2H3
InChIKeyGTFWMBSGXBZPSO-UHFFFAOYSA-N
XLogP1.82
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.77
LogP ≤ 51.82
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-[2-(2-methylpyrrolidin-1-yl)sulfonylethyl]piperazine
CID 54972040
[1-(3-methylbutylsulfonyl)pyrrolidin-2-yl]methanol
CID 63856789
4-(2-methylpiperidin-1-yl)sulfonylbutan-1-amine
CID 61456479
(2R)-1-(3-methylbutylsulfonyl)pyrrolidine-2-carboxylic acid
CID 78952354
4-(2-methylpiperidin-1-yl)sulfonylbutanoic acid
CID 43209512
(2S)-2-methylpiperidine-1-sulfonyl chloride
CID 98117610
2-methyl-1-propan-2-ylsulfonylpiperidine
CID 59266035
2-isocyanato-1-(3-methylbutylsulfonyl)pyrrolidine
CID 63856414
2-(chloromethyl)-3-methyl-1-(3-methylbutylsulfonyl)pyrrolidine
CID 102788511
1-(3-methylbutylsulfonyl)azepan-2-amine
CID 64560531
2-(2-methylpyrrolidin-1-yl)sulfonylpropanoic acid
CID 61458091
2-methyl-1-[(4-methylphenyl)methylsulfonyl]pyrrolidine
CID 20718917

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorobutylsulfonyl)-2-methylpyrrolidine?
The IUPAC name of 1-(3-chlorobutylsulfonyl)-2-methylpyrrolidine (CID 13468222) is 1-(3-chlorobutylsulfonyl)-2-methylpyrrolidine.
What is the SMILES notation for 1-(3-chlorobutylsulfonyl)-2-methylpyrrolidine?
The canonical SMILES for 1-(3-chlorobutylsulfonyl)-2-methylpyrrolidine is CC(Cl)CCS(=O)(=O)N1CCCC1C.
What is the InChIKey of 1-(3-chlorobutylsulfonyl)-2-methylpyrrolidine?
The InChIKey is GTFWMBSGXBZPSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18ClNO2S/c1-8(10)5-7-14(12,13)11-6-3-4-9(11)2/h8-9H,3-7H2,1-2H3.
What are the key properties of 1-(3-chlorobutylsulfonyl)-2-methylpyrrolidine?
1-(3-chlorobutylsulfonyl)-2-methylpyrrolidine has a molecular weight of 239.77 g/mol, XLogP of 1.82, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorobutylsulfonyl)-2-methylpyrrolidine is sourced from PubChem (CID 13468222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).