3,5-dichloro-4-[3-(methoxymethyl)piperidin-1-yl]sulfonylaniline

C13H18Cl2N2O3S — CID 106585755

IUPAC3,5-dichloro-4-[3-(methoxymethyl)piperidin-1-yl]sulfonylaniline
SMILESCOCC1CCCN(S(=O)(=O)c2c(Cl)cc(N)cc2Cl)C1
InChIInChI=1S/C13H18Cl2N2O3S/c1-20-8-9-3-2-4-17(7-9)21(18,19)13-11(14)5-10(16)6-12(13)15/h5-6,9H,2-4,7-8,16H2,1H3
InChIKeyUPDYLMXLMOKRTF-UHFFFAOYSA-N
MW353.27 g/mol
LogP2.62
Rot. Bonds4

About 3,5-dichloro-4-[3-(methoxymethyl)piperidin-1-yl]sulfonylaniline

3,5-dichloro-4-[3-(methoxymethyl)piperidin-1-yl]sulfonylaniline (PubChem CID 106585755) has the molecular formula C13H18Cl2N2O3S and a molecular weight of 353.27 g/mol. Its IUPAC name is 3,5-dichloro-4-[3-(methoxymethyl)piperidin-1-yl]sulfonylaniline.

Molecular Properties

Compound Name3,5-dichloro-4-[3-(methoxymethyl)piperidin-1-yl]sulfonylaniline
PubChem CID106585755
Molecular FormulaC13H18Cl2N2O3S
Molecular Weight353.27 g/mol
Exact Mass352.04
IUPAC Name3,5-dichloro-4-[3-(methoxymethyl)piperidin-1-yl]sulfonylaniline
SMILESCOCC1CCCN(S(=O)(=O)c2c(Cl)cc(N)cc2Cl)C1
InChIInChI=1S/C13H18Cl2N2O3S/c1-20-8-9-3-2-4-17(7-9)21(18,19)13-11(14)5-10(16)6-12(13)15/h5-6,9H,2-4,7-8,16H2,1H3
InChIKeyUPDYLMXLMOKRTF-UHFFFAOYSA-N
XLogP2.62
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.27
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,5-dichloro-4-(3-methylpiperidin-1-yl)sulfonylaniline
CID 43257079
1-(3,4-dichlorophenyl)sulfonyl-3-(methoxymethyl)piperidine
CID 110869927
[4-chloro-3-[3-(methoxymethyl)piperidin-1-yl]sulfonylphenyl]methanamine
CID 106590007
1-(4-bromo-2,6-dichlorophenyl)sulfonyl-4-(methoxymethyl)piperidine
CID 63980191
4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)-3,5-dichloroaniline
CID 61105694
3-[3-(methoxymethyl)piperidin-1-yl]sulfonyl-2-methylaniline
CID 106585706
4-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylaniline
CID 64570002
3-(methoxymethyl)-1-(4-methoxyphenyl)sulfonylpiperidine
CID 121092316
3,5-dichloro-4-(4-propan-2-ylpiperidin-1-yl)sulfonylaniline
CID 103504991
3-[[3-(methoxymethyl)piperidin-1-yl]sulfonylmethyl]aniline
CID 106585690
3-(methoxymethyl)-1-(3-methoxyphenyl)sulfonylpiperidine
CID 121092334
1-[2-(chloromethyl)phenyl]sulfonyl-3-(methoxymethyl)piperidine
CID 106589952

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-4-[3-(methoxymethyl)piperidin-1-yl]sulfonylaniline?
The IUPAC name of 3,5-dichloro-4-[3-(methoxymethyl)piperidin-1-yl]sulfonylaniline (CID 106585755) is 3,5-dichloro-4-[3-(methoxymethyl)piperidin-1-yl]sulfonylaniline.
What is the SMILES notation for 3,5-dichloro-4-[3-(methoxymethyl)piperidin-1-yl]sulfonylaniline?
The canonical SMILES for 3,5-dichloro-4-[3-(methoxymethyl)piperidin-1-yl]sulfonylaniline is COCC1CCCN(S(=O)(=O)c2c(Cl)cc(N)cc2Cl)C1.
What is the InChIKey of 3,5-dichloro-4-[3-(methoxymethyl)piperidin-1-yl]sulfonylaniline?
The InChIKey is UPDYLMXLMOKRTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Cl2N2O3S/c1-20-8-9-3-2-4-17(7-9)21(18,19)13-11(14)5-10(16)6-12(13)15/h5-6,9H,2-4,7-8,16H2,1H3.
What are the key properties of 3,5-dichloro-4-[3-(methoxymethyl)piperidin-1-yl]sulfonylaniline?
3,5-dichloro-4-[3-(methoxymethyl)piperidin-1-yl]sulfonylaniline has a molecular weight of 353.27 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-4-[3-(methoxymethyl)piperidin-1-yl]sulfonylaniline is sourced from PubChem (CID 106585755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).