8-(azepan-1-ylsulfonyl)-3-chloro-8-azabicyclo[3.2.1]octane

C13H23ClN2O2S — CID 63763674

IUPAC8-(azepan-1-ylsulfonyl)-3-chloro-8-azabicyclo[3.2.1]octane
SMILESO=S(=O)(N1CCCCCC1)N1C2CCC1CC(Cl)C2
InChIInChI=1S/C13H23ClN2O2S/c14-11-9-12-5-6-13(10-11)16(12)19(17,18)15-7-3-1-2-4-8-15/h11-13H,1-10H2
InChIKeyIRHBWJTXOPHLSW-UHFFFAOYSA-N
MW306.86 g/mol
LogP2.34
Rot. Bonds2

About 8-(azepan-1-ylsulfonyl)-3-chloro-8-azabicyclo[3.2.1]octane

8-(azepan-1-ylsulfonyl)-3-chloro-8-azabicyclo[3.2.1]octane (PubChem CID 63763674) has the molecular formula C13H23ClN2O2S and a molecular weight of 306.86 g/mol. Its IUPAC name is 8-(azepan-1-ylsulfonyl)-3-chloro-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name8-(azepan-1-ylsulfonyl)-3-chloro-8-azabicyclo[3.2.1]octane
PubChem CID63763674
Molecular FormulaC13H23ClN2O2S
Molecular Weight306.86 g/mol
Exact Mass306.12
IUPAC Name8-(azepan-1-ylsulfonyl)-3-chloro-8-azabicyclo[3.2.1]octane
SMILESO=S(=O)(N1CCCCCC1)N1C2CCC1CC(Cl)C2
InChIInChI=1S/C13H23ClN2O2S/c14-11-9-12-5-6-13(10-11)16(12)19(17,18)15-7-3-1-2-4-8-15/h11-13H,1-10H2
InChIKeyIRHBWJTXOPHLSW-UHFFFAOYSA-N
XLogP2.34
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.86
LogP ≤ 52.34
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

8-pyrrolidin-1-ylsulfonyl-8-azabicyclo[3.2.1]octan-3-amine
CID 61233695
1-(4-piperidin-1-ylsulfonylpiperazin-1-yl)sulfonylazepane
CID 2238490
1,4-bis(pyrrolidin-1-ylsulfonyl)-1,4-diazepane
CID 39730535
1-(4-methylpiperidin-1-yl)sulfonylazocane
CID 176961547
piperidin-1-yl-(1-piperidin-1-ylsulfonylpiperidin-4-yl)methanone
CID 3564554
5-methyl-1-pyrrolidin-1-ylsulfonylpyrrolidin-2-ol
CID 153475228
1-[4-(1-chloroethyl)piperidin-1-yl]sulfonylazepane
CID 106839570
4-ethynyl-1-piperidin-1-ylsulfonylpiperidine
CID 165436307
N-methyl-1-piperidin-1-ylsulfonylpiperidin-4-amine
CID 60819803
5-(azepan-1-ylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66211620
1-(azetidin-1-ylsulfonyl)azetidine
CID 69400792
1-[1-(azepan-1-ylsulfonyl)piperidin-3-yl]ethanone
CID 63846938

Frequently Asked Questions

What is the IUPAC name of 8-(azepan-1-ylsulfonyl)-3-chloro-8-azabicyclo[3.2.1]octane?
The IUPAC name of 8-(azepan-1-ylsulfonyl)-3-chloro-8-azabicyclo[3.2.1]octane (CID 63763674) is 8-(azepan-1-ylsulfonyl)-3-chloro-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for 8-(azepan-1-ylsulfonyl)-3-chloro-8-azabicyclo[3.2.1]octane?
The canonical SMILES for 8-(azepan-1-ylsulfonyl)-3-chloro-8-azabicyclo[3.2.1]octane is O=S(=O)(N1CCCCCC1)N1C2CCC1CC(Cl)C2.
What is the InChIKey of 8-(azepan-1-ylsulfonyl)-3-chloro-8-azabicyclo[3.2.1]octane?
The InChIKey is IRHBWJTXOPHLSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23ClN2O2S/c14-11-9-12-5-6-13(10-11)16(12)19(17,18)15-7-3-1-2-4-8-15/h11-13H,1-10H2.
What are the key properties of 8-(azepan-1-ylsulfonyl)-3-chloro-8-azabicyclo[3.2.1]octane?
8-(azepan-1-ylsulfonyl)-3-chloro-8-azabicyclo[3.2.1]octane has a molecular weight of 306.86 g/mol, XLogP of 2.34, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(azepan-1-ylsulfonyl)-3-chloro-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 63763674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).