1-(4-butylsulfonylbenzoyl)-5-methylpiperidine-3-carboxylic acid

C18H25NO5S — CID 122117138

IUPAC1-(4-butylsulfonylbenzoyl)-5-methylpiperidine-3-carboxylic acid
SMILESCCCCS(=O)(=O)c1ccc(C(=O)N2CC(C)CC(C(=O)O)C2)cc1
InChIInChI=1S/C18H25NO5S/c1-3-4-9-25(23,24)16-7-5-14(6-8-16)17(20)19-11-13(2)10-15(12-19)18(21)22/h5-8,13,15H,3-4,9-12H2,1-2H3,(H,21,22)
InChIKeyFTMWNRBNPPAYKV-UHFFFAOYSA-N
MW367.47 g/mol
LogP2.44
Rot. Bonds6

About 1-(4-butylsulfonylbenzoyl)-5-methylpiperidine-3-carboxylic acid

1-(4-butylsulfonylbenzoyl)-5-methylpiperidine-3-carboxylic acid (PubChem CID 122117138) has the molecular formula C18H25NO5S and a molecular weight of 367.47 g/mol. Its IUPAC name is 1-(4-butylsulfonylbenzoyl)-5-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-butylsulfonylbenzoyl)-5-methylpiperidine-3-carboxylic acid
PubChem CID122117138
Molecular FormulaC18H25NO5S
Molecular Weight367.47 g/mol
Exact Mass367.15
IUPAC Name1-(4-butylsulfonylbenzoyl)-5-methylpiperidine-3-carboxylic acid
SMILESCCCCS(=O)(=O)c1ccc(C(=O)N2CC(C)CC(C(=O)O)C2)cc1
InChIInChI=1S/C18H25NO5S/c1-3-4-9-25(23,24)16-7-5-14(6-8-16)17(20)19-11-13(2)10-15(12-19)18(21)22/h5-8,13,15H,3-4,9-12H2,1-2H3,(H,21,22)
InChIKeyFTMWNRBNPPAYKV-UHFFFAOYSA-N
XLogP2.44
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-methyl-1-[4-(methylsulfamoyl)benzoyl]piperidine-3-carboxylic acid
CID 122119085
1-[4-(2-methoxyethylsulfamoyl)benzoyl]-5-methylpiperidine-3-carboxylic acid
CID 122119091
(3R)-1-(4-ethylsulfonylbenzoyl)pyrrolidine-3-carboxylic acid
CID 125134918
5-methyl-1-(4-nitrobenzoyl)piperidine-3-carboxylic acid
CID 122119619
5-methyl-1-(4-methylsulfanylbenzoyl)piperidine-3-carboxylic acid
CID 122119170
[4-(benzenesulfonyl)phenyl]-[(3S,5S)-3,5-dimethylpiperidin-1-yl]methanone
CID 7462212
[4-(benzenesulfonyl)phenyl]-(3,5-dimethylpiperidin-1-yl)methanone
CID 3146246
1-[4-(carbamoylamino)benzoyl]-5-methylpiperidine-3-carboxylic acid
CID 122119371
1-[4-(3-methoxypropoxy)benzoyl]-5-methylpiperidine-3-carboxylic acid
CID 122118061
1-(3,4-dipropoxybenzoyl)-5-methylpiperidine-3-carboxylic acid
CID 122119202
1-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)benzoyl]-5-methylpiperidine-3-carboxylic acid
CID 122117168
1-(3,4-dimethylbenzoyl)-5-methylpiperidine-3-carboxylic acid
CID 122119496

Frequently Asked Questions

What is the IUPAC name of 1-(4-butylsulfonylbenzoyl)-5-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-(4-butylsulfonylbenzoyl)-5-methylpiperidine-3-carboxylic acid (CID 122117138) is 1-(4-butylsulfonylbenzoyl)-5-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-(4-butylsulfonylbenzoyl)-5-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-(4-butylsulfonylbenzoyl)-5-methylpiperidine-3-carboxylic acid is CCCCS(=O)(=O)c1ccc(C(=O)N2CC(C)CC(C(=O)O)C2)cc1.
What is the InChIKey of 1-(4-butylsulfonylbenzoyl)-5-methylpiperidine-3-carboxylic acid?
The InChIKey is FTMWNRBNPPAYKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO5S/c1-3-4-9-25(23,24)16-7-5-14(6-8-16)17(20)19-11-13(2)10-15(12-19)18(21)22/h5-8,13,15H,3-4,9-12H2,1-2H3,(H,21,22).
What are the key properties of 1-(4-butylsulfonylbenzoyl)-5-methylpiperidine-3-carboxylic acid?
1-(4-butylsulfonylbenzoyl)-5-methylpiperidine-3-carboxylic acid has a molecular weight of 367.47 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butylsulfonylbenzoyl)-5-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122117138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).