1-[2-(chloromethyl)-4-methylthiophen-3-yl]sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline

C15H22ClNO2S2 — CID 102750440

IUPAC1-[2-(chloromethyl)-4-methylthiophen-3-yl]sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
SMILESCc1csc(CCl)c1S(=O)(=O)N1CCCC2CCCCC21
InChIInChI=1S/C15H22ClNO2S2/c1-11-10-20-14(9-16)15(11)21(18,19)17-8-4-6-12-5-2-3-7-13(12)17/h10,12-13H,2-9H2,1H3
InChIKeyJDWVUIYZUIQCGQ-UHFFFAOYSA-N
MW347.93 g/mol
LogP4.14
Rot. Bonds3

About 1-[2-(chloromethyl)-4-methylthiophen-3-yl]sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline

1-[2-(chloromethyl)-4-methylthiophen-3-yl]sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline (PubChem CID 102750440) has the molecular formula C15H22ClNO2S2 and a molecular weight of 347.93 g/mol. Its IUPAC name is 1-[2-(chloromethyl)-4-methylthiophen-3-yl]sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline.

Molecular Properties

Compound Name1-[2-(chloromethyl)-4-methylthiophen-3-yl]sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
PubChem CID102750440
Molecular FormulaC15H22ClNO2S2
Molecular Weight347.93 g/mol
Exact Mass347.08
IUPAC Name1-[2-(chloromethyl)-4-methylthiophen-3-yl]sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
SMILESCc1csc(CCl)c1S(=O)(=O)N1CCCC2CCCCC21
InChIInChI=1S/C15H22ClNO2S2/c1-11-10-20-14(9-16)15(11)21(18,19)17-8-4-6-12-5-2-3-7-13(12)17/h10,12-13H,2-9H2,1H3
InChIKeyJDWVUIYZUIQCGQ-UHFFFAOYSA-N
XLogP4.14
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.93
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[2-(chloromethyl)-4-methylthiophen-3-yl]sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-(2-cyclopentylpyrrolidin-1-yl)sulfonyl-4-methylthiophen-2-yl]methanol
CID 102749931
[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-4-methylthiophen-2-yl]methanamine
CID 102751773
[3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)-4-methylthiophen-2-yl]methanol
CID 102750103
1-[2-(chloromethyl)-4-methylthiophen-3-yl]sulfonyl-N,N-dimethylpiperidin-4-amine
CID 102750419
1-[2-(chloromethyl)-4-methylthiophen-3-yl]sulfonyl-4,4-dimethylazepane
CID 102750707
[4-methyl-3-(2-propan-2-ylpyrrolidin-1-yl)sulfonylthiophen-2-yl]methanol
CID 102750119
1-[2-(chloromethyl)-4-methylthiophen-3-yl]sulfonyl-4-(2-methylpropyl)piperazine
CID 102750626
(4aR,8aS)-1-(2,6-dichlorophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 11926516
2-(chloromethyl)-N-cycloheptyl-N,4-dimethylthiophene-3-sulfonamide
CID 102750438
4-[2-(chloromethyl)-4-methylthiophen-3-yl]sulfonyl-5-ethyl-2-methylmorpholine
CID 102750581
(4aR,8aR)-1-[[4-(chloromethyl)-5-methyl-1H-pyrazol-3-yl]sulfonyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 102728988
4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-3,5-dimethylaniline
CID 82751740

Frequently Asked Questions

What is the IUPAC name of 1-[2-(chloromethyl)-4-methylthiophen-3-yl]sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The IUPAC name of 1-[2-(chloromethyl)-4-methylthiophen-3-yl]sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline (CID 102750440) is 1-[2-(chloromethyl)-4-methylthiophen-3-yl]sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline.
What is the SMILES notation for 1-[2-(chloromethyl)-4-methylthiophen-3-yl]sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The canonical SMILES for 1-[2-(chloromethyl)-4-methylthiophen-3-yl]sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline is Cc1csc(CCl)c1S(=O)(=O)N1CCCC2CCCCC21.
What is the InChIKey of 1-[2-(chloromethyl)-4-methylthiophen-3-yl]sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The InChIKey is JDWVUIYZUIQCGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNO2S2/c1-11-10-20-14(9-16)15(11)21(18,19)17-8-4-6-12-5-2-3-7-13(12)17/h10,12-13H,2-9H2,1H3.
What are the key properties of 1-[2-(chloromethyl)-4-methylthiophen-3-yl]sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
1-[2-(chloromethyl)-4-methylthiophen-3-yl]sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline has a molecular weight of 347.93 g/mol, XLogP of 4.14, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(chloromethyl)-4-methylthiophen-3-yl]sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline is sourced from PubChem (CID 102750440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).