2,4-dichloro-5-(2-ethylpiperidin-1-yl)sulfonylbenzoic acid

C14H17Cl2NO4S — CID 3540800

IUPAC2,4-dichloro-5-(2-ethylpiperidin-1-yl)sulfonylbenzoic acid
SMILESCCC1CCCCN1S(=O)(=O)c1cc(C(=O)O)c(Cl)cc1Cl
InChIInChI=1S/C14H17Cl2NO4S/c1-2-9-5-3-4-6-17(9)22(20,21)13-7-10(14(18)19)11(15)8-12(13)16/h7-9H,2-6H2,1H3,(H,18,19)
InChIKeyZBVPDSOQOHYJRI-UHFFFAOYSA-N
MW366.27 g/mol
LogP3.64
Rot. Bonds4

About 2,4-dichloro-5-(2-ethylpiperidin-1-yl)sulfonylbenzoic acid

2,4-dichloro-5-(2-ethylpiperidin-1-yl)sulfonylbenzoic acid (PubChem CID 3540800) has the molecular formula C14H17Cl2NO4S and a molecular weight of 366.27 g/mol. Its IUPAC name is 2,4-dichloro-5-(2-ethylpiperidin-1-yl)sulfonylbenzoic acid.

Molecular Properties

Compound Name2,4-dichloro-5-(2-ethylpiperidin-1-yl)sulfonylbenzoic acid
PubChem CID3540800
Molecular FormulaC14H17Cl2NO4S
Molecular Weight366.27 g/mol
Exact Mass365.03
IUPAC Name2,4-dichloro-5-(2-ethylpiperidin-1-yl)sulfonylbenzoic acid
SMILESCCC1CCCCN1S(=O)(=O)c1cc(C(=O)O)c(Cl)cc1Cl
InChIInChI=1S/C14H17Cl2NO4S/c1-2-9-5-3-4-6-17(9)22(20,21)13-7-10(14(18)19)11(15)8-12(13)16/h7-9H,2-6H2,1H3,(H,18,19)
InChIKeyZBVPDSOQOHYJRI-UHFFFAOYSA-N
XLogP3.64
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 ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-5-(2-ethylpiperidin-1-yl)sulfonylbenzoic acid?
The IUPAC name of 2,4-dichloro-5-(2-ethylpiperidin-1-yl)sulfonylbenzoic acid (CID 3540800) is 2,4-dichloro-5-(2-ethylpiperidin-1-yl)sulfonylbenzoic acid.
What is the SMILES notation for 2,4-dichloro-5-(2-ethylpiperidin-1-yl)sulfonylbenzoic acid?
The canonical SMILES for 2,4-dichloro-5-(2-ethylpiperidin-1-yl)sulfonylbenzoic acid is CCC1CCCCN1S(=O)(=O)c1cc(C(=O)O)c(Cl)cc1Cl.
What is the InChIKey of 2,4-dichloro-5-(2-ethylpiperidin-1-yl)sulfonylbenzoic acid?
The InChIKey is ZBVPDSOQOHYJRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2NO4S/c1-2-9-5-3-4-6-17(9)22(20,21)13-7-10(14(18)19)11(15)8-12(13)16/h7-9H,2-6H2,1H3,(H,18,19).
What are the key properties of 2,4-dichloro-5-(2-ethylpiperidin-1-yl)sulfonylbenzoic acid?
2,4-dichloro-5-(2-ethylpiperidin-1-yl)sulfonylbenzoic acid has a molecular weight of 366.27 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-5-(2-ethylpiperidin-1-yl)sulfonylbenzoic acid is sourced from PubChem (CID 3540800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).