1-[4-(tert-butylsulfamoyl)benzoyl]piperidine-3-carboxylic acid

C17H24N2O5S — CID 119113729

IUPAC1-[4-(tert-butylsulfamoyl)benzoyl]piperidine-3-carboxylic acid
SMILESCC(C)(C)NS(=O)(=O)c1ccc(C(=O)N2CCCC(C(=O)O)C2)cc1
InChIInChI=1S/C17H24N2O5S/c1-17(2,3)18-25(23,24)14-8-6-12(7-9-14)15(20)19-10-4-5-13(11-19)16(21)22/h6-9,13,18H,4-5,10-11H2,1-3H3,(H,21,22)
InChIKeyXKVPQDYWEQIJAO-UHFFFAOYSA-N
MW368.46 g/mol
LogP1.70
Rot. Bonds4

About 1-[4-(tert-butylsulfamoyl)benzoyl]piperidine-3-carboxylic acid

1-[4-(tert-butylsulfamoyl)benzoyl]piperidine-3-carboxylic acid (PubChem CID 119113729) has the molecular formula C17H24N2O5S and a molecular weight of 368.46 g/mol. Its IUPAC name is 1-[4-(tert-butylsulfamoyl)benzoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[4-(tert-butylsulfamoyl)benzoyl]piperidine-3-carboxylic acid
PubChem CID119113729
Molecular FormulaC17H24N2O5S
Molecular Weight368.46 g/mol
Exact Mass368.14
IUPAC Name1-[4-(tert-butylsulfamoyl)benzoyl]piperidine-3-carboxylic acid
SMILESCC(C)(C)NS(=O)(=O)c1ccc(C(=O)N2CCCC(C(=O)O)C2)cc1
InChIInChI=1S/C17H24N2O5S/c1-17(2,3)18-25(23,24)14-8-6-12(7-9-14)15(20)19-10-4-5-13(11-19)16(21)22/h6-9,13,18H,4-5,10-11H2,1-3H3,(H,21,22)
InChIKeyXKVPQDYWEQIJAO-UHFFFAOYSA-N
XLogP1.70
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-tert-butyl-4-(3-methylpiperidine-1-carbonyl)benzenesulfonamide
CID 18105340
(2S)-1-[4-(tert-butylsulfamoyl)benzoyl]pyrrolidine-2-carboxylic acid
CID 119364995
1-[[5-(tert-butylsulfamoyl)-2-pyridinyl]carbamoyl]piperidine-3-carboxylic acid
CID 122090461
(3S)-1-(4-methylbenzoyl)piperidine-3-carboxylic acid
CID 42257342
N-tert-butyl-4-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]benzenesulfonamide
CID 119539094
(3S)-1-[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]piperidine-3-carboxylic acid
CID 119113675
4-[2-(aminomethyl)pyrrolidine-1-carbonyl]-N-tert-butylbenzenesulfonamide
CID 119631538
N-tert-butyl-4-(3-piperazin-1-ylpyrrolidine-1-carbonyl)benzenesulfonamide
CID 120997534
(3R)-1-(4-ethylsulfonylbenzoyl)pyrrolidine-3-carboxylic acid
CID 125134918
(3S)-1-[1-(4-methylbenzoyl)piperidine-3-carbonyl]piperidine-3-carboxylic acid
CID 119136477
4-[(3S)-3-(methylcarbamoyl)piperidine-1-carbonyl]benzoic acid
CID 124674802
1-[4-(dimethylsulfamoyl)benzoyl]pyrrolidine-3-carboxylic acid
CID 119354199

Frequently Asked Questions

What is the IUPAC name of 1-[4-(tert-butylsulfamoyl)benzoyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[4-(tert-butylsulfamoyl)benzoyl]piperidine-3-carboxylic acid (CID 119113729) is 1-[4-(tert-butylsulfamoyl)benzoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[4-(tert-butylsulfamoyl)benzoyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[4-(tert-butylsulfamoyl)benzoyl]piperidine-3-carboxylic acid is CC(C)(C)NS(=O)(=O)c1ccc(C(=O)N2CCCC(C(=O)O)C2)cc1.
What is the InChIKey of 1-[4-(tert-butylsulfamoyl)benzoyl]piperidine-3-carboxylic acid?
The InChIKey is XKVPQDYWEQIJAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O5S/c1-17(2,3)18-25(23,24)14-8-6-12(7-9-14)15(20)19-10-4-5-13(11-19)16(21)22/h6-9,13,18H,4-5,10-11H2,1-3H3,(H,21,22).
What are the key properties of 1-[4-(tert-butylsulfamoyl)benzoyl]piperidine-3-carboxylic acid?
1-[4-(tert-butylsulfamoyl)benzoyl]piperidine-3-carboxylic acid has a molecular weight of 368.46 g/mol, XLogP of 1.70, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(tert-butylsulfamoyl)benzoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 119113729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).