1-(3-chloro-2-methylpropyl)sulfonyl-3-pyrrolidin-1-ylpyrrolidine

C12H23ClN2O2S — CID 79586240

IUPAC1-(3-chloro-2-methylpropyl)sulfonyl-3-pyrrolidin-1-ylpyrrolidine
SMILESCC(CCl)CS(=O)(=O)N1CCC(N2CCCC2)C1
InChIInChI=1S/C12H23ClN2O2S/c1-11(8-13)10-18(16,17)15-7-4-12(9-15)14-5-2-3-6-14/h11-12H,2-10H2,1H3
InChIKeyPWXFFLJIPUESRF-UHFFFAOYSA-N
MW294.85 g/mol
LogP1.36
Rot. Bonds5

About 1-(3-chloro-2-methylpropyl)sulfonyl-3-pyrrolidin-1-ylpyrrolidine

1-(3-chloro-2-methylpropyl)sulfonyl-3-pyrrolidin-1-ylpyrrolidine (PubChem CID 79586240) has the molecular formula C12H23ClN2O2S and a molecular weight of 294.85 g/mol. Its IUPAC name is 1-(3-chloro-2-methylpropyl)sulfonyl-3-pyrrolidin-1-ylpyrrolidine.

Molecular Properties

Compound Name1-(3-chloro-2-methylpropyl)sulfonyl-3-pyrrolidin-1-ylpyrrolidine
PubChem CID79586240
Molecular FormulaC12H23ClN2O2S
Molecular Weight294.85 g/mol
Exact Mass294.12
IUPAC Name1-(3-chloro-2-methylpropyl)sulfonyl-3-pyrrolidin-1-ylpyrrolidine
SMILESCC(CCl)CS(=O)(=O)N1CCC(N2CCCC2)C1
InChIInChI=1S/C12H23ClN2O2S/c1-11(8-13)10-18(16,17)15-7-4-12(9-15)14-5-2-3-6-14/h11-12H,2-10H2,1H3
InChIKeyPWXFFLJIPUESRF-UHFFFAOYSA-N
XLogP1.36
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.85
LogP ≤ 51.36
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

1-(3-chloropropylsulfonyl)-3-pyrrolidin-1-ylpyrrolidine
CID 63174919
1-[1-(2-methylpropylsulfonyl)pyrrolidin-3-yl]piperidin-4-amine
CID 80553988
4-(3-chloro-2-methylpropyl)sulfonylmorpholine
CID 79579785
1-(4-chlorobutylsulfonyl)-3-pyrrolidin-1-ylpiperidine
CID 116815438
1-(3-chloro-2-methylpropyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole
CID 82749613
1-(3-chloro-2-methylpropyl)sulfonyl-2-cyclopentylpyrrolidine
CID 79585341
1-(3-chloro-2-methylpropyl)sulfonyl-2-ethylpiperidine
CID 79585022
1-[(3S)-1-propylsulfonylpiperidin-3-yl]azepane
CID 95342967
(3R)-1-(2-methylbutylsulfonyl)pyrrolidin-3-amine
CID 119962777
3-(3-morpholin-4-ylpyrrolidin-1-yl)sulfonyl-N-propan-2-ylpropan-1-amine
CID 63539561
1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-sulfonyl chloride
CID 115649520
1-[1-(2-propan-2-yloxyethylsulfonyl)pyrrolidin-3-yl]piperidin-4-amine
CID 80553283

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-methylpropyl)sulfonyl-3-pyrrolidin-1-ylpyrrolidine?
The IUPAC name of 1-(3-chloro-2-methylpropyl)sulfonyl-3-pyrrolidin-1-ylpyrrolidine (CID 79586240) is 1-(3-chloro-2-methylpropyl)sulfonyl-3-pyrrolidin-1-ylpyrrolidine.
What is the SMILES notation for 1-(3-chloro-2-methylpropyl)sulfonyl-3-pyrrolidin-1-ylpyrrolidine?
The canonical SMILES for 1-(3-chloro-2-methylpropyl)sulfonyl-3-pyrrolidin-1-ylpyrrolidine is CC(CCl)CS(=O)(=O)N1CCC(N2CCCC2)C1.
What is the InChIKey of 1-(3-chloro-2-methylpropyl)sulfonyl-3-pyrrolidin-1-ylpyrrolidine?
The InChIKey is PWXFFLJIPUESRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23ClN2O2S/c1-11(8-13)10-18(16,17)15-7-4-12(9-15)14-5-2-3-6-14/h11-12H,2-10H2,1H3.
What are the key properties of 1-(3-chloro-2-methylpropyl)sulfonyl-3-pyrrolidin-1-ylpyrrolidine?
1-(3-chloro-2-methylpropyl)sulfonyl-3-pyrrolidin-1-ylpyrrolidine has a molecular weight of 294.85 g/mol, XLogP of 1.36, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-methylpropyl)sulfonyl-3-pyrrolidin-1-ylpyrrolidine is sourced from PubChem (CID 79586240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).