1-(3-chloropropylsulfonyl)-2-ethylazepane

C11H22ClNO2S — CID 104691218

IUPAC1-(3-chloropropylsulfonyl)-2-ethylazepane
SMILESCCC1CCCCCN1S(=O)(=O)CCCCl
InChIInChI=1S/C11H22ClNO2S/c1-2-11-7-4-3-5-9-13(11)16(14,15)10-6-8-12/h11H,2-10H2,1H3
InChIKeyHOROQWLBVHSTIP-UHFFFAOYSA-N
MW267.82 g/mol
LogP2.60
Rot. Bonds5

About 1-(3-chloropropylsulfonyl)-2-ethylazepane

1-(3-chloropropylsulfonyl)-2-ethylazepane (PubChem CID 104691218) has the molecular formula C11H22ClNO2S and a molecular weight of 267.82 g/mol. Its IUPAC name is 1-(3-chloropropylsulfonyl)-2-ethylazepane.

Molecular Properties

Compound Name1-(3-chloropropylsulfonyl)-2-ethylazepane
PubChem CID104691218
Molecular FormulaC11H22ClNO2S
Molecular Weight267.82 g/mol
Exact Mass267.11
IUPAC Name1-(3-chloropropylsulfonyl)-2-ethylazepane
SMILESCCC1CCCCCN1S(=O)(=O)CCCCl
InChIInChI=1S/C11H22ClNO2S/c1-2-11-7-4-3-5-9-13(11)16(14,15)10-6-8-12/h11H,2-10H2,1H3
InChIKeyHOROQWLBVHSTIP-UHFFFAOYSA-N
XLogP2.60
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.82
LogP ≤ 52.60
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

2-[1-(3-chloropropylsulfonyl)piperidin-2-yl]ethanol
CID 43654461
[1-(4-chlorobutylsulfonyl)piperidin-2-yl]methanol
CID 116814735
[1-(3-chloropropylsulfonyl)pyrrolidin-2-yl]methanol
CID 61409661
1-(bromomethylsulfonyl)-2-ethylpiperidine
CID 83093366
1-[1-(3-chloropropylsulfonyl)pyrrolidin-2-yl]-N,N-dimethylmethanamine
CID 62889427
1-(chloromethylsulfonyl)-2-ethylpyrrolidine
CID 63666632
2-(3-chloropropyl)-1-propylsulfonylpyrrolidine
CID 63400983
2-(1-butylsulfonylpiperidin-2-yl)ethanamine
CID 63767348
1-(3-chloro-2-methylpropyl)sulfonyl-2-ethylpiperidine
CID 79585022
(2S)-2-ethyl-1-(2-ethylbutylsulfonyl)azepane
CID 99809995
1-(3-chloropropylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 43654484
(1-propylsulfonylpiperidin-2-yl)methanol
CID 43574448

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloropropylsulfonyl)-2-ethylazepane?
The IUPAC name of 1-(3-chloropropylsulfonyl)-2-ethylazepane (CID 104691218) is 1-(3-chloropropylsulfonyl)-2-ethylazepane.
What is the SMILES notation for 1-(3-chloropropylsulfonyl)-2-ethylazepane?
The canonical SMILES for 1-(3-chloropropylsulfonyl)-2-ethylazepane is CCC1CCCCCN1S(=O)(=O)CCCCl.
What is the InChIKey of 1-(3-chloropropylsulfonyl)-2-ethylazepane?
The InChIKey is HOROQWLBVHSTIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22ClNO2S/c1-2-11-7-4-3-5-9-13(11)16(14,15)10-6-8-12/h11H,2-10H2,1H3.
What are the key properties of 1-(3-chloropropylsulfonyl)-2-ethylazepane?
1-(3-chloropropylsulfonyl)-2-ethylazepane has a molecular weight of 267.82 g/mol, XLogP of 2.60, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloropropylsulfonyl)-2-ethylazepane is sourced from PubChem (CID 104691218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).