1-[4-(1-chloroethyl)piperidin-1-yl]sulfonylazepane

C13H25ClN2O2S — CID 106839570

IUPAC1-[4-(1-chloroethyl)piperidin-1-yl]sulfonylazepane
SMILESCC(Cl)C1CCN(S(=O)(=O)N2CCCCCC2)CC1
InChIInChI=1S/C13H25ClN2O2S/c1-12(14)13-6-10-16(11-7-13)19(17,18)15-8-4-2-3-5-9-15/h12-13H,2-11H2,1H3
InChIKeyQXFUALZAPVVXSY-UHFFFAOYSA-N
MW308.88 g/mol
LogP2.45
Rot. Bonds3

About 1-[4-(1-chloroethyl)piperidin-1-yl]sulfonylazepane

1-[4-(1-chloroethyl)piperidin-1-yl]sulfonylazepane (PubChem CID 106839570) has the molecular formula C13H25ClN2O2S and a molecular weight of 308.88 g/mol. Its IUPAC name is 1-[4-(1-chloroethyl)piperidin-1-yl]sulfonylazepane.

Molecular Properties

Compound Name1-[4-(1-chloroethyl)piperidin-1-yl]sulfonylazepane
PubChem CID106839570
Molecular FormulaC13H25ClN2O2S
Molecular Weight308.88 g/mol
Exact Mass308.13
IUPAC Name1-[4-(1-chloroethyl)piperidin-1-yl]sulfonylazepane
SMILESCC(Cl)C1CCN(S(=O)(=O)N2CCCCCC2)CC1
InChIInChI=1S/C13H25ClN2O2S/c1-12(14)13-6-10-16(11-7-13)19(17,18)15-8-4-2-3-5-9-15/h12-13H,2-11H2,1H3
InChIKeyQXFUALZAPVVXSY-UHFFFAOYSA-N
XLogP2.45
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.88
LogP ≤ 52.45
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-[1-(azepan-1-ylsulfonyl)piperidin-4-yl]ethanol
CID 103834616
1-(1-pyrrolidin-1-ylsulfonylpiperidin-4-yl)ethanamine
CID 63595516
1-(4-methylpiperidin-1-yl)sulfonylazocane
CID 176961547
1-(4-propan-2-ylpiperidin-1-yl)sulfonylpiperidine-3-carboxylic acid
CID 103494329
N-methyl-1-piperidin-1-ylsulfonylpiperidin-4-amine
CID 60819803
1-(4-piperidin-1-ylsulfonylpiperazin-1-yl)sulfonylazepane
CID 2238490
1-(azepan-1-ylsulfonyl)-N-ethylpiperidin-4-amine
CID 60820122
4-(1-chloroethyl)-1-(2-propan-2-yloxyethylsulfonyl)piperidine
CID 106839507
1-chloroethylcyclododecane
CID 66468842
2-methyl-N-[(1-piperidin-1-ylsulfonylpiperidin-4-yl)methyl]propan-1-amine
CID 63878573
4-ethynyl-1-piperidin-1-ylsulfonylpiperidine
CID 165436307
3-[[4-(1-chloroethyl)piperidin-1-yl]methyl]-1-methylsulfonylpiperidine
CID 106838056

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-chloroethyl)piperidin-1-yl]sulfonylazepane?
The IUPAC name of 1-[4-(1-chloroethyl)piperidin-1-yl]sulfonylazepane (CID 106839570) is 1-[4-(1-chloroethyl)piperidin-1-yl]sulfonylazepane.
What is the SMILES notation for 1-[4-(1-chloroethyl)piperidin-1-yl]sulfonylazepane?
The canonical SMILES for 1-[4-(1-chloroethyl)piperidin-1-yl]sulfonylazepane is CC(Cl)C1CCN(S(=O)(=O)N2CCCCCC2)CC1.
What is the InChIKey of 1-[4-(1-chloroethyl)piperidin-1-yl]sulfonylazepane?
The InChIKey is QXFUALZAPVVXSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25ClN2O2S/c1-12(14)13-6-10-16(11-7-13)19(17,18)15-8-4-2-3-5-9-15/h12-13H,2-11H2,1H3.
What are the key properties of 1-[4-(1-chloroethyl)piperidin-1-yl]sulfonylazepane?
1-[4-(1-chloroethyl)piperidin-1-yl]sulfonylazepane has a molecular weight of 308.88 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-chloroethyl)piperidin-1-yl]sulfonylazepane is sourced from PubChem (CID 106839570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).