6-(2-chloroethylsulfonyl)-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine

C11H21ClN2O2S — CID 81205615

IUPAC6-(2-chloroethylsulfonyl)-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine
SMILESCN1CCCC2CN(S(=O)(=O)CCCl)CCC21
InChIInChI=1S/C11H21ClN2O2S/c1-13-6-2-3-10-9-14(7-4-11(10)13)17(15,16)8-5-12/h10-11H,2-9H2,1H3
InChIKeyIRHKOZGCKHMQMB-UHFFFAOYSA-N
MW280.82 g/mol
LogP0.97
Rot. Bonds3

About 6-(2-chloroethylsulfonyl)-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine

6-(2-chloroethylsulfonyl)-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine (PubChem CID 81205615) has the molecular formula C11H21ClN2O2S and a molecular weight of 280.82 g/mol. Its IUPAC name is 6-(2-chloroethylsulfonyl)-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine.

Molecular Properties

Compound Name6-(2-chloroethylsulfonyl)-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine
PubChem CID81205615
Molecular FormulaC11H21ClN2O2S
Molecular Weight280.82 g/mol
Exact Mass280.10
IUPAC Name6-(2-chloroethylsulfonyl)-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine
SMILESCN1CCCC2CN(S(=O)(=O)CCCl)CCC21
InChIInChI=1S/C11H21ClN2O2S/c1-13-6-2-3-10-9-14(7-4-11(10)13)17(15,16)8-5-12/h10-11H,2-9H2,1H3
InChIKeyIRHKOZGCKHMQMB-UHFFFAOYSA-N
XLogP0.97
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.82
LogP ≤ 50.97
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-methyl-6-methylsulfonyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine
CID 81206466
1-methyl-6-(piperidin-4-ylmethylsulfonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine
CID 81200204
1-methyl-6-(piperidin-2-ylmethylsulfonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine
CID 81198917
1-methyl-6-(piperidin-3-ylmethylsulfonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine
CID 81199542
1-(2-chloroethylsulfonyl)-4-methylpiperidine
CID 60722884
1-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)ethanone
CID 73102563
1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbaldehyde
CID 81205443
N-[1-(2-chloroethylsulfonyl)pyrrolidin-3-yl]acetamide
CID 107652387
2-[1-(2-chloroethylsulfonyl)pyrrolidin-3-yl]ethanol
CID 107652578
6-(5-bromothiophen-2-yl)sulfonyl-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine
CID 81200124
[4-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)sulfonyl]thiophen-2-yl]methanamine
CID 81195874
4-methyl-5-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)sulfonyl]-3H-1,3-thiazol-2-one
CID 81199247

Frequently Asked Questions

What is the IUPAC name of 6-(2-chloroethylsulfonyl)-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine?
The IUPAC name of 6-(2-chloroethylsulfonyl)-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine (CID 81205615) is 6-(2-chloroethylsulfonyl)-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine.
What is the SMILES notation for 6-(2-chloroethylsulfonyl)-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine?
The canonical SMILES for 6-(2-chloroethylsulfonyl)-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine is CN1CCCC2CN(S(=O)(=O)CCCl)CCC21.
What is the InChIKey of 6-(2-chloroethylsulfonyl)-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine?
The InChIKey is IRHKOZGCKHMQMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21ClN2O2S/c1-13-6-2-3-10-9-14(7-4-11(10)13)17(15,16)8-5-12/h10-11H,2-9H2,1H3.
What are the key properties of 6-(2-chloroethylsulfonyl)-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine?
6-(2-chloroethylsulfonyl)-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine has a molecular weight of 280.82 g/mol, XLogP of 0.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloroethylsulfonyl)-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine is sourced from PubChem (CID 81205615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).