2-[[4-(propylsulfonylamino)piperidin-1-yl]methyl]benzoic acid

C16H24N2O4S — CID 138003771

IUPAC2-[[4-(propylsulfonylamino)piperidin-1-yl]methyl]benzoic acid
SMILESCCCS(=O)(=O)NC1CCN(Cc2ccccc2C(=O)O)CC1
InChIInChI=1S/C16H24N2O4S/c1-2-11-23(21,22)17-14-7-9-18(10-8-14)12-13-5-3-4-6-15(13)16(19)20/h3-6,14,17H,2,7-12H2,1H3,(H,19,20)
InChIKeyMUWLOLUCARTIRU-UHFFFAOYSA-N
MW340.44 g/mol
LogP1.68
Rot. Bonds7

About 2-[[4-(propylsulfonylamino)piperidin-1-yl]methyl]benzoic acid

2-[[4-(propylsulfonylamino)piperidin-1-yl]methyl]benzoic acid (PubChem CID 138003771) has the molecular formula C16H24N2O4S and a molecular weight of 340.44 g/mol. Its IUPAC name is 2-[[4-(propylsulfonylamino)piperidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[4-(propylsulfonylamino)piperidin-1-yl]methyl]benzoic acid
PubChem CID138003771
Molecular FormulaC16H24N2O4S
Molecular Weight340.44 g/mol
Exact Mass340.15
IUPAC Name2-[[4-(propylsulfonylamino)piperidin-1-yl]methyl]benzoic acid
SMILESCCCS(=O)(=O)NC1CCN(Cc2ccccc2C(=O)O)CC1
InChIInChI=1S/C16H24N2O4S/c1-2-11-23(21,22)17-14-7-9-18(10-8-14)12-13-5-3-4-6-15(13)16(19)20/h3-6,14,17H,2,7-12H2,1H3,(H,19,20)
InChIKeyMUWLOLUCARTIRU-UHFFFAOYSA-N
XLogP1.68
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.44
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(1-benzofuran-3-ylmethyl)piperidin-4-yl]propane-1-sulfonamide
CID 84593108
N-[1-(2-fluorobenzoyl)piperidin-4-yl]propane-1-sulfonamide
CID 38820857
N-[1-(2-aminobenzoyl)piperidin-4-yl]propane-1-sulfonamide
CID 119944714
N-[1-[(2-methylphenyl)methyl]piperidin-4-yl]methanesulfonamide
CID 47134698
N-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]propane-1-sulfonamide
CID 38822160
CID 131887032
CID 131887032
2-[[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]methyl]benzoic acid
CID 77097741
N-[1-(2-iodobenzoyl)piperidin-4-yl]butane-1-sulfonamide
CID 108563963
N-(1-acetylpiperidin-4-yl)-3-phenylpropane-1-sulfonamide
CID 110715024
1-[(2-ethylphenyl)methyl]-N-methylpiperidin-4-amine
CID 64694673
methyl 2-[(4-aminopiperidin-1-yl)methyl]benzoate;dihydrochloride
CID 53256226
(2R)-3-methoxy-2-methyl-N-[1-[(2-methylphenyl)methyl]piperidin-4-yl]propane-1-sulfonamide
CID 99785782

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(propylsulfonylamino)piperidin-1-yl]methyl]benzoic acid?
The IUPAC name of 2-[[4-(propylsulfonylamino)piperidin-1-yl]methyl]benzoic acid (CID 138003771) is 2-[[4-(propylsulfonylamino)piperidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 2-[[4-(propylsulfonylamino)piperidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 2-[[4-(propylsulfonylamino)piperidin-1-yl]methyl]benzoic acid is CCCS(=O)(=O)NC1CCN(Cc2ccccc2C(=O)O)CC1.
What is the InChIKey of 2-[[4-(propylsulfonylamino)piperidin-1-yl]methyl]benzoic acid?
The InChIKey is MUWLOLUCARTIRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O4S/c1-2-11-23(21,22)17-14-7-9-18(10-8-14)12-13-5-3-4-6-15(13)16(19)20/h3-6,14,17H,2,7-12H2,1H3,(H,19,20).
What are the key properties of 2-[[4-(propylsulfonylamino)piperidin-1-yl]methyl]benzoic acid?
2-[[4-(propylsulfonylamino)piperidin-1-yl]methyl]benzoic acid has a molecular weight of 340.44 g/mol, XLogP of 1.68, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(propylsulfonylamino)piperidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 138003771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).