3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzoic acid

C15H21NO4S — CID 4962403

IUPAC3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzoic acid
SMILESCc1cc(C(=O)O)cc(S(=O)(=O)N2CCC(C)CC2)c1C
InChIInChI=1S/C15H21NO4S/c1-10-4-6-16(7-5-10)21(19,20)14-9-13(15(17)18)8-11(2)12(14)3/h8-10H,4-7H2,1-3H3,(H,17,18)
InChIKeyLETYSSRRWOHJQM-UHFFFAOYSA-N
MW311.40 g/mol
LogP2.42
Rot. Bonds3

About 3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzoic acid

3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzoic acid (PubChem CID 4962403) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is 3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzoic acid.

Molecular Properties

Compound Name3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzoic acid
PubChem CID4962403
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Name3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzoic acid
SMILESCc1cc(C(=O)O)cc(S(=O)(=O)N2CCC(C)CC2)c1C
InChIInChI=1S/C15H21NO4S/c1-10-4-6-16(7-5-10)21(19,20)14-9-13(15(17)18)8-11(2)12(14)3/h8-10H,4-7H2,1-3H3,(H,17,18)
InChIKeyLETYSSRRWOHJQM-UHFFFAOYSA-N
XLogP2.42
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzoic acid?
The IUPAC name of 3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzoic acid (CID 4962403) is 3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzoic acid.
What is the SMILES notation for 3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzoic acid?
The canonical SMILES for 3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzoic acid is Cc1cc(C(=O)O)cc(S(=O)(=O)N2CCC(C)CC2)c1C.
What is the InChIKey of 3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzoic acid?
The InChIKey is LETYSSRRWOHJQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-10-4-6-16(7-5-10)21(19,20)14-9-13(15(17)18)8-11(2)12(14)3/h8-10H,4-7H2,1-3H3,(H,17,18).
What are the key properties of 3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzoic acid?
3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzoic acid has a molecular weight of 311.40 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzoic acid is sourced from PubChem (CID 4962403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).