(3S)-1-[3,4-dimethyl-5-(methylsulfamoyl)benzoyl]piperidine-3-carboxylic acid

C16H22N2O5S — CID 51519861

IUPAC(3S)-1-[3,4-dimethyl-5-(methylsulfamoyl)benzoyl]piperidine-3-carboxylic acid
SMILESCNS(=O)(=O)c1cc(C(=O)N2CCC[C@H](C(=O)O)C2)cc(C)c1C
InChIInChI=1S/C16H22N2O5S/c1-10-7-13(8-14(11(10)2)24(22,23)17-3)15(19)18-6-4-5-12(9-18)16(20)21/h7-8,12,17H,4-6,9H2,1-3H3,(H,20,21)/t12-/m0/s1
InChIKeyDAPROGFBBDJPLE-LBPRGKRZSA-N
MW354.43 g/mol
LogP1.15
Rot. Bonds4

About (3S)-1-[3,4-dimethyl-5-(methylsulfamoyl)benzoyl]piperidine-3-carboxylic acid

(3S)-1-[3,4-dimethyl-5-(methylsulfamoyl)benzoyl]piperidine-3-carboxylic acid (PubChem CID 51519861) has the molecular formula C16H22N2O5S and a molecular weight of 354.43 g/mol. Its IUPAC name is (3S)-1-[3,4-dimethyl-5-(methylsulfamoyl)benzoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[3,4-dimethyl-5-(methylsulfamoyl)benzoyl]piperidine-3-carboxylic acid
PubChem CID51519861
Molecular FormulaC16H22N2O5S
Molecular Weight354.43 g/mol
Exact Mass354.12
IUPAC Name(3S)-1-[3,4-dimethyl-5-(methylsulfamoyl)benzoyl]piperidine-3-carboxylic acid
SMILESCNS(=O)(=O)c1cc(C(=O)N2CCC[C@H](C(=O)O)C2)cc(C)c1C
InChIInChI=1S/C16H22N2O5S/c1-10-7-13(8-14(11(10)2)24(22,23)17-3)15(19)18-6-4-5-12(9-18)16(20)21/h7-8,12,17H,4-6,9H2,1-3H3,(H,20,21)/t12-/m0/s1
InChIKeyDAPROGFBBDJPLE-LBPRGKRZSA-N
XLogP1.15
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[3,4-dimethyl-5-(methylsulfamoyl)benzoyl]piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[3,4-dimethyl-5-(methylsulfamoyl)benzoyl]piperidine-3-carboxylic acid (CID 51519861) is (3S)-1-[3,4-dimethyl-5-(methylsulfamoyl)benzoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[3,4-dimethyl-5-(methylsulfamoyl)benzoyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[3,4-dimethyl-5-(methylsulfamoyl)benzoyl]piperidine-3-carboxylic acid is CNS(=O)(=O)c1cc(C(=O)N2CCC[C@H](C(=O)O)C2)cc(C)c1C.
What is the InChIKey of (3S)-1-[3,4-dimethyl-5-(methylsulfamoyl)benzoyl]piperidine-3-carboxylic acid?
The InChIKey is DAPROGFBBDJPLE-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H22N2O5S/c1-10-7-13(8-14(11(10)2)24(22,23)17-3)15(19)18-6-4-5-12(9-18)16(20)21/h7-8,12,17H,4-6,9H2,1-3H3,(H,20,21)/t12-/m0/s1.
What are the key properties of (3S)-1-[3,4-dimethyl-5-(methylsulfamoyl)benzoyl]piperidine-3-carboxylic acid?
(3S)-1-[3,4-dimethyl-5-(methylsulfamoyl)benzoyl]piperidine-3-carboxylic acid has a molecular weight of 354.43 g/mol, XLogP of 1.15, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[3,4-dimethyl-5-(methylsulfamoyl)benzoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 51519861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).