1-[2-(chloromethyl)-4-methylthiophen-3-yl]sulfonyl-N,N-dimethylpiperidin-4-amine

C13H21ClN2O2S2 — CID 102750419

IUPAC1-[2-(chloromethyl)-4-methylthiophen-3-yl]sulfonyl-N,N-dimethylpiperidin-4-amine
SMILESCc1csc(CCl)c1S(=O)(=O)N1CCC(N(C)C)CC1
InChIInChI=1S/C13H21ClN2O2S2/c1-10-9-19-12(8-14)13(10)20(17,18)16-6-4-11(5-7-16)15(2)3/h9,11H,4-8H2,1-3H3
InChIKeyLGUMPCXVCSPHAT-UHFFFAOYSA-N
MW336.91 g/mol
LogP2.51
Rot. Bonds4

About 1-[2-(chloromethyl)-4-methylthiophen-3-yl]sulfonyl-N,N-dimethylpiperidin-4-amine

1-[2-(chloromethyl)-4-methylthiophen-3-yl]sulfonyl-N,N-dimethylpiperidin-4-amine (PubChem CID 102750419) has the molecular formula C13H21ClN2O2S2 and a molecular weight of 336.91 g/mol. Its IUPAC name is 1-[2-(chloromethyl)-4-methylthiophen-3-yl]sulfonyl-N,N-dimethylpiperidin-4-amine.

Molecular Properties

Compound Name1-[2-(chloromethyl)-4-methylthiophen-3-yl]sulfonyl-N,N-dimethylpiperidin-4-amine
PubChem CID102750419
Molecular FormulaC13H21ClN2O2S2
Molecular Weight336.91 g/mol
Exact Mass336.07
IUPAC Name1-[2-(chloromethyl)-4-methylthiophen-3-yl]sulfonyl-N,N-dimethylpiperidin-4-amine
SMILESCc1csc(CCl)c1S(=O)(=O)N1CCC(N(C)C)CC1
InChIInChI=1S/C13H21ClN2O2S2/c1-10-9-19-12(8-14)13(10)20(17,18)16-6-4-11(5-7-16)15(2)3/h9,11H,4-8H2,1-3H3
InChIKeyLGUMPCXVCSPHAT-UHFFFAOYSA-N
XLogP2.51
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.91
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[2-(chloromethyl)-4-methylthiophen-3-yl]sulfonyl-N,N-dimethylpiperidin-4-amine 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-(aminomethyl)-4-methylthiophen-3-yl]sulfonyl-N,N-dimethylpyrrolidin-3-amine
CID 102753667
1-[2-(chloromethyl)-4-methylthiophen-3-yl]sulfonyl-4-(2-methylpropyl)piperazine
CID 102750626
1-[2-(chloromethyl)-4-methylthiophen-3-yl]sulfonyl-4,4-dimethylazepane
CID 102750707
2-(chloromethyl)-N-cyclopropyl-N,4-dimethylthiophene-3-sulfonamide
CID 102750385
[3-[3-(dimethylamino)piperidin-1-yl]sulfonyl-4-methylthiophen-2-yl]methanol
CID 102750121
1-[2-(chloromethyl)-4-methylthiophen-3-yl]sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 102750440
2-(chloromethyl)-N-cycloheptyl-N,4-dimethylthiophene-3-sulfonamide
CID 102750438
[3-(4-tert-butylpiperidin-1-yl)sulfonyl-4-methylthiophen-2-yl]methanamine
CID 102753326
1-[2-(aminomethyl)-4-methylthiophen-3-yl]sulfonyl-N,N-diethylpyrrolidin-3-amine
CID 102753677
1-(4-amino-2,6-dimethylphenyl)sulfonyl-N,N-dimethylpiperidin-4-amine
CID 79568579
N-[(4-methyl-3-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]cyclopropanamine
CID 102750831
1-(2-amino-3,6-dimethylphenyl)sulfonyl-N,N-dimethylpiperidin-4-amine
CID 103171174

Frequently Asked Questions

What is the IUPAC name of 1-[2-(chloromethyl)-4-methylthiophen-3-yl]sulfonyl-N,N-dimethylpiperidin-4-amine?
The IUPAC name of 1-[2-(chloromethyl)-4-methylthiophen-3-yl]sulfonyl-N,N-dimethylpiperidin-4-amine (CID 102750419) is 1-[2-(chloromethyl)-4-methylthiophen-3-yl]sulfonyl-N,N-dimethylpiperidin-4-amine.
What is the SMILES notation for 1-[2-(chloromethyl)-4-methylthiophen-3-yl]sulfonyl-N,N-dimethylpiperidin-4-amine?
The canonical SMILES for 1-[2-(chloromethyl)-4-methylthiophen-3-yl]sulfonyl-N,N-dimethylpiperidin-4-amine is Cc1csc(CCl)c1S(=O)(=O)N1CCC(N(C)C)CC1.
What is the InChIKey of 1-[2-(chloromethyl)-4-methylthiophen-3-yl]sulfonyl-N,N-dimethylpiperidin-4-amine?
The InChIKey is LGUMPCXVCSPHAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN2O2S2/c1-10-9-19-12(8-14)13(10)20(17,18)16-6-4-11(5-7-16)15(2)3/h9,11H,4-8H2,1-3H3.
What are the key properties of 1-[2-(chloromethyl)-4-methylthiophen-3-yl]sulfonyl-N,N-dimethylpiperidin-4-amine?
1-[2-(chloromethyl)-4-methylthiophen-3-yl]sulfonyl-N,N-dimethylpiperidin-4-amine has a molecular weight of 336.91 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(chloromethyl)-4-methylthiophen-3-yl]sulfonyl-N,N-dimethylpiperidin-4-amine is sourced from PubChem (CID 102750419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).