1-(4-chlorobutylsulfonyl)-3-pyrrolidin-1-ylpiperidine

C13H25ClN2O2S — CID 116815438

IUPAC1-(4-chlorobutylsulfonyl)-3-pyrrolidin-1-ylpiperidine
SMILESO=S(=O)(CCCCCl)N1CCCC(N2CCCC2)C1
InChIInChI=1S/C13H25ClN2O2S/c14-7-1-4-11-19(17,18)16-10-5-6-13(12-16)15-8-2-3-9-15/h13H,1-12H2
InChIKeyHMKLNNLZGHGXJG-UHFFFAOYSA-N
MW308.88 g/mol
LogP1.90
Rot. Bonds6

About 1-(4-chlorobutylsulfonyl)-3-pyrrolidin-1-ylpiperidine

1-(4-chlorobutylsulfonyl)-3-pyrrolidin-1-ylpiperidine (PubChem CID 116815438) has the molecular formula C13H25ClN2O2S and a molecular weight of 308.88 g/mol. Its IUPAC name is 1-(4-chlorobutylsulfonyl)-3-pyrrolidin-1-ylpiperidine.

Molecular Properties

Compound Name1-(4-chlorobutylsulfonyl)-3-pyrrolidin-1-ylpiperidine
PubChem CID116815438
Molecular FormulaC13H25ClN2O2S
Molecular Weight308.88 g/mol
Exact Mass308.13
IUPAC Name1-(4-chlorobutylsulfonyl)-3-pyrrolidin-1-ylpiperidine
SMILESO=S(=O)(CCCCCl)N1CCCC(N2CCCC2)C1
InChIInChI=1S/C13H25ClN2O2S/c14-7-1-4-11-19(17,18)16-10-5-6-13(12-16)15-8-2-3-9-15/h13H,1-12H2
InChIKeyHMKLNNLZGHGXJG-UHFFFAOYSA-N
XLogP1.90
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.88
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chloropropylsulfonyl)-3-pyrrolidin-1-ylpyrrolidine
CID 63174919
1-[(3S)-1-propylsulfonylpiperidin-3-yl]azepane
CID 95342967
3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)propan-1-amine
CID 79938331
N-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)propyl]cyclopropanamine
CID 79936656
(3S)-1-[2-[(2R)-oxolan-2-yl]ethylsulfonyl]-3-piperidin-1-ylpiperidine
CID 100897842
1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-sulfonyl chloride
CID 115649520
2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylsulfonyl)acetonitrile
CID 55218571
1-(3-chloropropylsulfonyl)-3-(methoxymethyl)piperidine
CID 106588259
methyl 1-(3-chloropropylsulfonyl)piperidine-3-carboxylate
CID 115536328
1-(4-chlorobutylsulfonyl)-4-methylpiperidine
CID 28704646
2-(2-phenylethylsulfonyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 86768437
1-(3-chloro-2-methylpropyl)sulfonyl-3-pyrrolidin-1-ylpyrrolidine
CID 79586240

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorobutylsulfonyl)-3-pyrrolidin-1-ylpiperidine?
The IUPAC name of 1-(4-chlorobutylsulfonyl)-3-pyrrolidin-1-ylpiperidine (CID 116815438) is 1-(4-chlorobutylsulfonyl)-3-pyrrolidin-1-ylpiperidine.
What is the SMILES notation for 1-(4-chlorobutylsulfonyl)-3-pyrrolidin-1-ylpiperidine?
The canonical SMILES for 1-(4-chlorobutylsulfonyl)-3-pyrrolidin-1-ylpiperidine is O=S(=O)(CCCCCl)N1CCCC(N2CCCC2)C1.
What is the InChIKey of 1-(4-chlorobutylsulfonyl)-3-pyrrolidin-1-ylpiperidine?
The InChIKey is HMKLNNLZGHGXJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25ClN2O2S/c14-7-1-4-11-19(17,18)16-10-5-6-13(12-16)15-8-2-3-9-15/h13H,1-12H2.
What are the key properties of 1-(4-chlorobutylsulfonyl)-3-pyrrolidin-1-ylpiperidine?
1-(4-chlorobutylsulfonyl)-3-pyrrolidin-1-ylpiperidine has a molecular weight of 308.88 g/mol, XLogP of 1.90, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorobutylsulfonyl)-3-pyrrolidin-1-ylpiperidine is sourced from PubChem (CID 116815438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).