1-[2-(chloromethyl)thiophen-3-yl]sulfonyl-3-methoxy-4-methylpiperidine

C12H18ClNO3S2 — CID 102969021

IUPAC1-[2-(chloromethyl)thiophen-3-yl]sulfonyl-3-methoxy-4-methylpiperidine
SMILESCOC1CN(S(=O)(=O)c2ccsc2CCl)CCC1C
InChIInChI=1S/C12H18ClNO3S2/c1-9-3-5-14(8-10(9)17-2)19(15,16)12-4-6-18-11(12)7-13/h4,6,9-10H,3,5,7-8H2,1-2H3
InChIKeyAMROYYNNSPEOHA-UHFFFAOYSA-N
MW323.87 g/mol
LogP2.53
Rot. Bonds4

About 1-[2-(chloromethyl)thiophen-3-yl]sulfonyl-3-methoxy-4-methylpiperidine

1-[2-(chloromethyl)thiophen-3-yl]sulfonyl-3-methoxy-4-methylpiperidine (PubChem CID 102969021) has the molecular formula C12H18ClNO3S2 and a molecular weight of 323.87 g/mol. Its IUPAC name is 1-[2-(chloromethyl)thiophen-3-yl]sulfonyl-3-methoxy-4-methylpiperidine.

Molecular Properties

Compound Name1-[2-(chloromethyl)thiophen-3-yl]sulfonyl-3-methoxy-4-methylpiperidine
PubChem CID102969021
Molecular FormulaC12H18ClNO3S2
Molecular Weight323.87 g/mol
Exact Mass323.04
IUPAC Name1-[2-(chloromethyl)thiophen-3-yl]sulfonyl-3-methoxy-4-methylpiperidine
SMILESCOC1CN(S(=O)(=O)c2ccsc2CCl)CCC1C
InChIInChI=1S/C12H18ClNO3S2/c1-9-3-5-14(8-10(9)17-2)19(15,16)12-4-6-18-11(12)7-13/h4,6,9-10H,3,5,7-8H2,1-2H3
InChIKeyAMROYYNNSPEOHA-UHFFFAOYSA-N
XLogP2.53
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.87
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-(3-methoxypyrrolidin-1-yl)sulfonylthiophen-2-yl]methanamine
CID 103541448
1-[2-(chloromethyl)thiophen-3-yl]sulfonylazepane
CID 29022148
N-ethyl-2-(3-methoxy-4-methylpiperidin-1-yl)sulfonylaniline
CID 102964517
[4-chloro-3-(3-methoxy-4-methylpiperidin-1-yl)sulfonylphenyl]methanol
CID 102970791
[4-fluoro-3-(3-methoxy-4-methylpiperidin-1-yl)sulfonylphenyl]methanol
CID 102970770
1-[4-(3-methoxy-4-methylpiperidin-1-yl)sulfonyl-5-methylthiophen-2-yl]-N-methylmethanamine
CID 102971629
[3-(4-methylpiperidin-1-yl)sulfonylthiophen-2-yl]methanamine
CID 17221119
2-[4-(3-methoxy-4-methylpiperidin-1-yl)sulfonylphenyl]ethanol
CID 102970782
5-bromo-2-chloro-3-(3-methoxy-4-methylpiperidin-1-yl)sulfonylpyridine
CID 102675668
4-(3-methoxy-4-methylpiperidin-1-yl)sulfonyl-3-methylbenzonitrile
CID 102675606
4-(3-methoxy-4-methylpiperidin-1-yl)sulfonylbenzonitrile
CID 102675663
2-(3-methoxy-4-methylpiperidin-1-yl)sulfonyl-3,6-dimethylaniline
CID 103171907

Frequently Asked Questions

What is the IUPAC name of 1-[2-(chloromethyl)thiophen-3-yl]sulfonyl-3-methoxy-4-methylpiperidine?
The IUPAC name of 1-[2-(chloromethyl)thiophen-3-yl]sulfonyl-3-methoxy-4-methylpiperidine (CID 102969021) is 1-[2-(chloromethyl)thiophen-3-yl]sulfonyl-3-methoxy-4-methylpiperidine.
What is the SMILES notation for 1-[2-(chloromethyl)thiophen-3-yl]sulfonyl-3-methoxy-4-methylpiperidine?
The canonical SMILES for 1-[2-(chloromethyl)thiophen-3-yl]sulfonyl-3-methoxy-4-methylpiperidine is COC1CN(S(=O)(=O)c2ccsc2CCl)CCC1C.
What is the InChIKey of 1-[2-(chloromethyl)thiophen-3-yl]sulfonyl-3-methoxy-4-methylpiperidine?
The InChIKey is AMROYYNNSPEOHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO3S2/c1-9-3-5-14(8-10(9)17-2)19(15,16)12-4-6-18-11(12)7-13/h4,6,9-10H,3,5,7-8H2,1-2H3.
What are the key properties of 1-[2-(chloromethyl)thiophen-3-yl]sulfonyl-3-methoxy-4-methylpiperidine?
1-[2-(chloromethyl)thiophen-3-yl]sulfonyl-3-methoxy-4-methylpiperidine has a molecular weight of 323.87 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(chloromethyl)thiophen-3-yl]sulfonyl-3-methoxy-4-methylpiperidine is sourced from PubChem (CID 102969021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).