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

C16H22N2O5S — CID 45340338

IUPAC1-[3,4-dimethyl-5-(methylsulfamoyl)benzoyl]piperidine-3-carboxylic acid
SMILESCNS(=O)(=O)c1cc(C(=O)N2CCCC(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)
InChIKeyDAPROGFBBDJPLE-UHFFFAOYSA-N
MW354.43 g/mol
LogP1.15
Rot. Bonds4

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

1-[3,4-dimethyl-5-(methylsulfamoyl)benzoyl]piperidine-3-carboxylic acid (PubChem CID 45340338) has the molecular formula C16H22N2O5S and a molecular weight of 354.43 g/mol. Its IUPAC name is 1-[3,4-dimethyl-5-(methylsulfamoyl)benzoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[3,4-dimethyl-5-(methylsulfamoyl)benzoyl]piperidine-3-carboxylic acid
PubChem CID45340338
Molecular FormulaC16H22N2O5S
Molecular Weight354.43 g/mol
Exact Mass354.12
IUPAC Name1-[3,4-dimethyl-5-(methylsulfamoyl)benzoyl]piperidine-3-carboxylic acid
SMILESCNS(=O)(=O)c1cc(C(=O)N2CCCC(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)
InChIKeyDAPROGFBBDJPLE-UHFFFAOYSA-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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Related Compounds

2,3,5,6-tetramethyl-N-[4-(1-piperidinylcarbonyl)benzyl]benzenesulfonamide
CID 984371
Ethyl 1-[4-(benzenesulfonamidomethyl)benzoyl]piperidine-3-carboxylate
CID 15992083
N-[2-(1-Benzoylpiperidin-4-YL)ethyl]-2,4,5-trimethylbenzene-1-sulfonamide
CID 53103878
Ethyl 1-(4-methyl-3-piperidin-1-ylsulfonylbenzoyl)piperidine-3-carboxylate
CID 25161536
Ethyl 1-[3-(benzylsulfamoyl)benzoyl]piperidine-3-carboxylate
CID 42889910
2,4-dimethyl-N-(2-piperidin-1-ylethyl)-5-sulfamoylbenzamide
CID 51097775
2,4-dimethyl-N-[2-(4-methylpiperidin-1-yl)ethyl]-5-sulfamoylbenzamide
CID 51127734
2,4,5-Trimethyl-N-{2-[1-(4-methylbenzoyl)piperidin-4-YL]ethyl}benzene-1-sulfonamide
CID 53103825
2,3-Dimethyl-5-[(3-oxo-2,8-diazaspiro[4.5]dec-8-yl)carbonyl]benzenesulfonamide
CID 70707553
5-{[(3R*,4R*)-3-hydroxy-3,4-dimethyl-1-pyrrolidinyl]carbonyl}-2,3-dimethylbenzenesulfonamide
CID 72866566
LON-WEI-b2874fec-5
CID 132359780
N-ethyl-3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonyl-N-(3,3,3-trifluoropropyl)benzamide
CID 47088463

Frequently Asked Questions

What is the IUPAC name of 1-[3,4-dimethyl-5-(methylsulfamoyl)benzoyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[3,4-dimethyl-5-(methylsulfamoyl)benzoyl]piperidine-3-carboxylic acid (CID 45340338) is 1-[3,4-dimethyl-5-(methylsulfamoyl)benzoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[3,4-dimethyl-5-(methylsulfamoyl)benzoyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[3,4-dimethyl-5-(methylsulfamoyl)benzoyl]piperidine-3-carboxylic acid is CNS(=O)(=O)c1cc(C(=O)N2CCCC(C(=O)O)C2)cc(C)c1C.
What is the InChIKey of 1-[3,4-dimethyl-5-(methylsulfamoyl)benzoyl]piperidine-3-carboxylic acid?
The InChIKey is DAPROGFBBDJPLE-UHFFFAOYSA-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).
What are the key properties of 1-[3,4-dimethyl-5-(methylsulfamoyl)benzoyl]piperidine-3-carboxylic acid?
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 1-[3,4-dimethyl-5-(methylsulfamoyl)benzoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 45340338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).