1-[4-(2-chlorophenyl)phenyl]sulfonylpiperidine-3-carboxylic acid

C18H18ClNO4S — CID 71457072

IUPAC1-[4-(2-chlorophenyl)phenyl]sulfonylpiperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(S(=O)(=O)c2ccc(-c3ccccc3Cl)cc2)C1
InChIInChI=1S/C18H18ClNO4S/c19-17-6-2-1-5-16(17)13-7-9-15(10-8-13)25(23,24)20-11-3-4-14(12-20)18(21)22/h1-2,5-10,14H,3-4,11-12H2,(H,21,22)
InChIKeyLWZYGSMEBIYHQE-UHFFFAOYSA-N
MW379.87 g/mol
LogP3.49
Rot. Bonds4

About 1-[4-(2-chlorophenyl)phenyl]sulfonylpiperidine-3-carboxylic acid

1-[4-(2-chlorophenyl)phenyl]sulfonylpiperidine-3-carboxylic acid (PubChem CID 71457072) has the molecular formula C18H18ClNO4S and a molecular weight of 379.87 g/mol. Its IUPAC name is 1-[4-(2-chlorophenyl)phenyl]sulfonylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[4-(2-chlorophenyl)phenyl]sulfonylpiperidine-3-carboxylic acid
PubChem CID71457072
Molecular FormulaC18H18ClNO4S
Molecular Weight379.87 g/mol
Exact Mass379.06
IUPAC Name1-[4-(2-chlorophenyl)phenyl]sulfonylpiperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(S(=O)(=O)c2ccc(-c3ccccc3Cl)cc2)C1
InChIInChI=1S/C18H18ClNO4S/c19-17-6-2-1-5-16(17)13-7-9-15(10-8-13)25(23,24)20-11-3-4-14(12-20)18(21)22/h1-2,5-10,14H,3-4,11-12H2,(H,21,22)
InChIKeyLWZYGSMEBIYHQE-UHFFFAOYSA-N
XLogP3.49
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.87
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-chlorophenyl)phenyl]sulfonylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[4-(2-chlorophenyl)phenyl]sulfonylpiperidine-3-carboxylic acid (CID 71457072) is 1-[4-(2-chlorophenyl)phenyl]sulfonylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[4-(2-chlorophenyl)phenyl]sulfonylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[4-(2-chlorophenyl)phenyl]sulfonylpiperidine-3-carboxylic acid is O=C(O)C1CCCN(S(=O)(=O)c2ccc(-c3ccccc3Cl)cc2)C1.
What is the InChIKey of 1-[4-(2-chlorophenyl)phenyl]sulfonylpiperidine-3-carboxylic acid?
The InChIKey is LWZYGSMEBIYHQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO4S/c19-17-6-2-1-5-16(17)13-7-9-15(10-8-13)25(23,24)20-11-3-4-14(12-20)18(21)22/h1-2,5-10,14H,3-4,11-12H2,(H,21,22).
What are the key properties of 1-[4-(2-chlorophenyl)phenyl]sulfonylpiperidine-3-carboxylic acid?
1-[4-(2-chlorophenyl)phenyl]sulfonylpiperidine-3-carboxylic acid has a molecular weight of 379.87 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-chlorophenyl)phenyl]sulfonylpiperidine-3-carboxylic acid is sourced from PubChem (CID 71457072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).