1-[4-(oxolan-2-ylmethylsulfamoyl)benzoyl]piperidine-4-carboxylic acid

C18H24N2O6S — CID 45341313

IUPAC1-[4-(oxolan-2-ylmethylsulfamoyl)benzoyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)c2ccc(S(=O)(=O)NCC3CCCO3)cc2)CC1
InChIInChI=1S/C18H24N2O6S/c21-17(20-9-7-14(8-10-20)18(22)23)13-3-5-16(6-4-13)27(24,25)19-12-15-2-1-11-26-15/h3-6,14-15,19H,1-2,7-12H2,(H,22,23)
InChIKeyPJDTZWBRVOYBDQ-UHFFFAOYSA-N
MW396.47 g/mol
LogP1.08
Rot. Bonds6

About 1-[4-(oxolan-2-ylmethylsulfamoyl)benzoyl]piperidine-4-carboxylic acid

1-[4-(oxolan-2-ylmethylsulfamoyl)benzoyl]piperidine-4-carboxylic acid (PubChem CID 45341313) has the molecular formula C18H24N2O6S and a molecular weight of 396.47 g/mol. Its IUPAC name is 1-[4-(oxolan-2-ylmethylsulfamoyl)benzoyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-(oxolan-2-ylmethylsulfamoyl)benzoyl]piperidine-4-carboxylic acid
PubChem CID45341313
Molecular FormulaC18H24N2O6S
Molecular Weight396.47 g/mol
Exact Mass396.14
IUPAC Name1-[4-(oxolan-2-ylmethylsulfamoyl)benzoyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)c2ccc(S(=O)(=O)NCC3CCCO3)cc2)CC1
InChIInChI=1S/C18H24N2O6S/c21-17(20-9-7-14(8-10-20)18(22)23)13-3-5-16(6-4-13)27(24,25)19-12-15-2-1-11-26-15/h3-6,14-15,19H,1-2,7-12H2,(H,22,23)
InChIKeyPJDTZWBRVOYBDQ-UHFFFAOYSA-N
XLogP1.08
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 55347391
4-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzoic acid
CID 796841
4-[4-(1-aminoethyl)piperidine-1-carbonyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide;hydrochloride
CID 119517490
4-[(3R)-3-methylsulfonylpyrrolidine-1-carbonyl]-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
CID 100740605
4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 2948676
3-(azepane-1-carbonyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 43002594
4-[4-(furan-2-ylmethyl)piperazine-1-carbonyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 166196809
4-acetyl-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 3401907
4-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
CID 40939133
4-[4-[(4-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 43042178
1-[4-(propan-2-ylsulfamoyl)benzoyl]piperidine-4-carboxylic acid
CID 45341309
4-(2,3-dimethylpiperazine-1-carbonyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 120570714

Frequently Asked Questions

What is the IUPAC name of 1-[4-(oxolan-2-ylmethylsulfamoyl)benzoyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[4-(oxolan-2-ylmethylsulfamoyl)benzoyl]piperidine-4-carboxylic acid (CID 45341313) is 1-[4-(oxolan-2-ylmethylsulfamoyl)benzoyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[4-(oxolan-2-ylmethylsulfamoyl)benzoyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[4-(oxolan-2-ylmethylsulfamoyl)benzoyl]piperidine-4-carboxylic acid is O=C(O)C1CCN(C(=O)c2ccc(S(=O)(=O)NCC3CCCO3)cc2)CC1.
What is the InChIKey of 1-[4-(oxolan-2-ylmethylsulfamoyl)benzoyl]piperidine-4-carboxylic acid?
The InChIKey is PJDTZWBRVOYBDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O6S/c21-17(20-9-7-14(8-10-20)18(22)23)13-3-5-16(6-4-13)27(24,25)19-12-15-2-1-11-26-15/h3-6,14-15,19H,1-2,7-12H2,(H,22,23).
What are the key properties of 1-[4-(oxolan-2-ylmethylsulfamoyl)benzoyl]piperidine-4-carboxylic acid?
1-[4-(oxolan-2-ylmethylsulfamoyl)benzoyl]piperidine-4-carboxylic acid has a molecular weight of 396.47 g/mol, XLogP of 1.08, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(oxolan-2-ylmethylsulfamoyl)benzoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 45341313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).