1-[2-(chloromethyl)-4-methylthiophen-3-yl]sulfonyl-4,4-dimethylazepane

C14H22ClNO2S2 — CID 102750707

IUPAC1-[2-(chloromethyl)-4-methylthiophen-3-yl]sulfonyl-4,4-dimethylazepane
SMILESCc1csc(CCl)c1S(=O)(=O)N1CCCC(C)(C)CC1
InChIInChI=1S/C14H22ClNO2S2/c1-11-10-19-12(9-15)13(11)20(17,18)16-7-4-5-14(2,3)6-8-16/h10H,4-9H2,1-3H3
InChIKeyKZRUKUGYMIXIHJ-UHFFFAOYSA-N
MW335.92 g/mol
LogP4.00
Rot. Bonds3

About 1-[2-(chloromethyl)-4-methylthiophen-3-yl]sulfonyl-4,4-dimethylazepane

1-[2-(chloromethyl)-4-methylthiophen-3-yl]sulfonyl-4,4-dimethylazepane (PubChem CID 102750707) has the molecular formula C14H22ClNO2S2 and a molecular weight of 335.92 g/mol. Its IUPAC name is 1-[2-(chloromethyl)-4-methylthiophen-3-yl]sulfonyl-4,4-dimethylazepane.

Molecular Properties

Compound Name1-[2-(chloromethyl)-4-methylthiophen-3-yl]sulfonyl-4,4-dimethylazepane
PubChem CID102750707
Molecular FormulaC14H22ClNO2S2
Molecular Weight335.92 g/mol
Exact Mass335.08
IUPAC Name1-[2-(chloromethyl)-4-methylthiophen-3-yl]sulfonyl-4,4-dimethylazepane
SMILESCc1csc(CCl)c1S(=O)(=O)N1CCCC(C)(C)CC1
InChIInChI=1S/C14H22ClNO2S2/c1-11-10-19-12(9-15)13(11)20(17,18)16-7-4-5-14(2,3)6-8-16/h10H,4-9H2,1-3H3
InChIKeyKZRUKUGYMIXIHJ-UHFFFAOYSA-N
XLogP4.00
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.92
LogP ≤ 54.00
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-4,4-dimethylazepane 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

1-[2-(chloromethyl)-4-methylthiophen-3-yl]sulfonyl-N,N-dimethylpiperidin-4-amine
CID 102750419
N-[[3-(3,3-dimethylpiperidin-1-yl)sulfonyl-4-methylthiophen-2-yl]methyl]ethanamine
CID 102753991
1-[2-(chloromethyl)-4-methylthiophen-3-yl]sulfonyl-4-(2-methylpropyl)piperazine
CID 102750626
1-[2-(chloromethyl)-4-methylthiophen-3-yl]sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 102750440
N-[(4-methyl-3-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]cyclopropanamine
CID 102750831
N-[[3-(3,3-dimethylpyrrolidin-1-yl)sulfonyl-4-methylthiophen-2-yl]methyl]propan-1-amine
CID 102754369
N-methyl-1-[4-methyl-3-(4-methylazepan-1-yl)sulfonylthiophen-2-yl]methanamine
CID 102753824
N-[[4-methyl-3-(1,4-oxazepan-4-ylsulfonyl)thiophen-2-yl]methyl]cyclopropanamine
CID 102753555
[3-(4-tert-butylpiperidin-1-yl)sulfonyl-4-methylthiophen-2-yl]methanamine
CID 102753326
[3-[3-(dimethylamino)piperidin-1-yl]sulfonyl-4-methylthiophen-2-yl]methanol
CID 102750121
[3-(2,2-dimethylthiomorpholin-4-yl)sulfonyl-4-methylthiophen-2-yl]methanamine
CID 102755001
[3-[4-(cyclopropylmethyl)piperazin-1-yl]sulfonyl-4-methylthiophen-2-yl]methanol
CID 102749830

Frequently Asked Questions

What is the IUPAC name of 1-[2-(chloromethyl)-4-methylthiophen-3-yl]sulfonyl-4,4-dimethylazepane?
The IUPAC name of 1-[2-(chloromethyl)-4-methylthiophen-3-yl]sulfonyl-4,4-dimethylazepane (CID 102750707) is 1-[2-(chloromethyl)-4-methylthiophen-3-yl]sulfonyl-4,4-dimethylazepane.
What is the SMILES notation for 1-[2-(chloromethyl)-4-methylthiophen-3-yl]sulfonyl-4,4-dimethylazepane?
The canonical SMILES for 1-[2-(chloromethyl)-4-methylthiophen-3-yl]sulfonyl-4,4-dimethylazepane is Cc1csc(CCl)c1S(=O)(=O)N1CCCC(C)(C)CC1.
What is the InChIKey of 1-[2-(chloromethyl)-4-methylthiophen-3-yl]sulfonyl-4,4-dimethylazepane?
The InChIKey is KZRUKUGYMIXIHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClNO2S2/c1-11-10-19-12(9-15)13(11)20(17,18)16-7-4-5-14(2,3)6-8-16/h10H,4-9H2,1-3H3.
What are the key properties of 1-[2-(chloromethyl)-4-methylthiophen-3-yl]sulfonyl-4,4-dimethylazepane?
1-[2-(chloromethyl)-4-methylthiophen-3-yl]sulfonyl-4,4-dimethylazepane has a molecular weight of 335.92 g/mol, XLogP of 4.00, 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-4,4-dimethylazepane is sourced from PubChem (CID 102750707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).