1-(2,5-dichloro-4-methoxyphenyl)sulfonyl-3-methylpiperidine

C13H17Cl2NO3S — CID 2921860

IUPAC1-(2,5-dichloro-4-methoxyphenyl)sulfonyl-3-methylpiperidine
SMILESCOc1cc(Cl)c(S(=O)(=O)N2CCCC(C)C2)cc1Cl
InChIInChI=1S/C13H17Cl2NO3S/c1-9-4-3-5-16(8-9)20(17,18)13-7-10(14)12(19-2)6-11(13)15/h6-7,9H,3-5,8H2,1-2H3
InChIKeyPRLGMUCLDQNFND-UHFFFAOYSA-N
MW338.26 g/mol
LogP3.42
Rot. Bonds3

About 1-(2,5-dichloro-4-methoxyphenyl)sulfonyl-3-methylpiperidine

1-(2,5-dichloro-4-methoxyphenyl)sulfonyl-3-methylpiperidine (PubChem CID 2921860) has the molecular formula C13H17Cl2NO3S and a molecular weight of 338.26 g/mol. Its IUPAC name is 1-(2,5-dichloro-4-methoxyphenyl)sulfonyl-3-methylpiperidine.

Molecular Properties

Compound Name1-(2,5-dichloro-4-methoxyphenyl)sulfonyl-3-methylpiperidine
PubChem CID2921860
Molecular FormulaC13H17Cl2NO3S
Molecular Weight338.26 g/mol
Exact Mass337.03
IUPAC Name1-(2,5-dichloro-4-methoxyphenyl)sulfonyl-3-methylpiperidine
SMILESCOc1cc(Cl)c(S(=O)(=O)N2CCCC(C)C2)cc1Cl
InChIInChI=1S/C13H17Cl2NO3S/c1-9-4-3-5-16(8-9)20(17,18)13-7-10(14)12(19-2)6-11(13)15/h6-7,9H,3-5,8H2,1-2H3
InChIKeyPRLGMUCLDQNFND-UHFFFAOYSA-N
XLogP3.42
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.26
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dichloro-4-methoxyphenyl)sulfonyl-3-methylpiperidine?
The IUPAC name of 1-(2,5-dichloro-4-methoxyphenyl)sulfonyl-3-methylpiperidine (CID 2921860) is 1-(2,5-dichloro-4-methoxyphenyl)sulfonyl-3-methylpiperidine.
What is the SMILES notation for 1-(2,5-dichloro-4-methoxyphenyl)sulfonyl-3-methylpiperidine?
The canonical SMILES for 1-(2,5-dichloro-4-methoxyphenyl)sulfonyl-3-methylpiperidine is COc1cc(Cl)c(S(=O)(=O)N2CCCC(C)C2)cc1Cl.
What is the InChIKey of 1-(2,5-dichloro-4-methoxyphenyl)sulfonyl-3-methylpiperidine?
The InChIKey is PRLGMUCLDQNFND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2NO3S/c1-9-4-3-5-16(8-9)20(17,18)13-7-10(14)12(19-2)6-11(13)15/h6-7,9H,3-5,8H2,1-2H3.
What are the key properties of 1-(2,5-dichloro-4-methoxyphenyl)sulfonyl-3-methylpiperidine?
1-(2,5-dichloro-4-methoxyphenyl)sulfonyl-3-methylpiperidine has a molecular weight of 338.26 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dichloro-4-methoxyphenyl)sulfonyl-3-methylpiperidine is sourced from PubChem (CID 2921860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).