1-[(3,4-dichlorophenyl)methylsulfonyl]-6-methylpiperidine-3-carboxylic acid

C14H17Cl2NO4S — CID 122104201

IUPAC1-[(3,4-dichlorophenyl)methylsulfonyl]-6-methylpiperidine-3-carboxylic acid
SMILESCC1CCC(C(=O)O)CN1S(=O)(=O)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H17Cl2NO4S/c1-9-2-4-11(14(18)19)7-17(9)22(20,21)8-10-3-5-12(15)13(16)6-10/h3,5-6,9,11H,2,4,7-8H2,1H3,(H,18,19)
InChIKeyFFNSKPYUWKZLJG-UHFFFAOYSA-N
MW366.27 g/mol
LogP3.01
Rot. Bonds4

About 1-[(3,4-dichlorophenyl)methylsulfonyl]-6-methylpiperidine-3-carboxylic acid

1-[(3,4-dichlorophenyl)methylsulfonyl]-6-methylpiperidine-3-carboxylic acid (PubChem CID 122104201) has the molecular formula C14H17Cl2NO4S and a molecular weight of 366.27 g/mol. Its IUPAC name is 1-[(3,4-dichlorophenyl)methylsulfonyl]-6-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(3,4-dichlorophenyl)methylsulfonyl]-6-methylpiperidine-3-carboxylic acid
PubChem CID122104201
Molecular FormulaC14H17Cl2NO4S
Molecular Weight366.27 g/mol
Exact Mass365.03
IUPAC Name1-[(3,4-dichlorophenyl)methylsulfonyl]-6-methylpiperidine-3-carboxylic acid
SMILESCC1CCC(C(=O)O)CN1S(=O)(=O)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H17Cl2NO4S/c1-9-2-4-11(14(18)19)7-17(9)22(20,21)8-10-3-5-12(15)13(16)6-10/h3,5-6,9,11H,2,4,7-8H2,1H3,(H,18,19)
InChIKeyFFNSKPYUWKZLJG-UHFFFAOYSA-N
XLogP3.01
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.27
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dichlorophenyl)methylsulfonyl]-6-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[(3,4-dichlorophenyl)methylsulfonyl]-6-methylpiperidine-3-carboxylic acid (CID 122104201) is 1-[(3,4-dichlorophenyl)methylsulfonyl]-6-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(3,4-dichlorophenyl)methylsulfonyl]-6-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[(3,4-dichlorophenyl)methylsulfonyl]-6-methylpiperidine-3-carboxylic acid is CC1CCC(C(=O)O)CN1S(=O)(=O)Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-[(3,4-dichlorophenyl)methylsulfonyl]-6-methylpiperidine-3-carboxylic acid?
The InChIKey is FFNSKPYUWKZLJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2NO4S/c1-9-2-4-11(14(18)19)7-17(9)22(20,21)8-10-3-5-12(15)13(16)6-10/h3,5-6,9,11H,2,4,7-8H2,1H3,(H,18,19).
What are the key properties of 1-[(3,4-dichlorophenyl)methylsulfonyl]-6-methylpiperidine-3-carboxylic acid?
1-[(3,4-dichlorophenyl)methylsulfonyl]-6-methylpiperidine-3-carboxylic acid has a molecular weight of 366.27 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dichlorophenyl)methylsulfonyl]-6-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122104201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).