4-[[(1-propylsulfonylpiperidine-2-carbonyl)amino]methyl]oxane-4-carboxylic acid

C16H28N2O6S — CID 120541873

IUPAC4-[[(1-propylsulfonylpiperidine-2-carbonyl)amino]methyl]oxane-4-carboxylic acid
SMILESCCCS(=O)(=O)N1CCCCC1C(=O)NCC1(C(=O)O)CCOCC1
InChIInChI=1S/C16H28N2O6S/c1-2-11-25(22,23)18-8-4-3-5-13(18)14(19)17-12-16(15(20)21)6-9-24-10-7-16/h13H,2-12H2,1H3,(H,17,19)(H,20,21)
InChIKeyUTUTVLBWWGOFQM-UHFFFAOYSA-N
MW376.48 g/mol
LogP0.58
Rot. Bonds7

About 4-[[(1-propylsulfonylpiperidine-2-carbonyl)amino]methyl]oxane-4-carboxylic acid

4-[[(1-propylsulfonylpiperidine-2-carbonyl)amino]methyl]oxane-4-carboxylic acid (PubChem CID 120541873) has the molecular formula C16H28N2O6S and a molecular weight of 376.48 g/mol. Its IUPAC name is 4-[[(1-propylsulfonylpiperidine-2-carbonyl)amino]methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[(1-propylsulfonylpiperidine-2-carbonyl)amino]methyl]oxane-4-carboxylic acid
PubChem CID120541873
Molecular FormulaC16H28N2O6S
Molecular Weight376.48 g/mol
Exact Mass376.17
IUPAC Name4-[[(1-propylsulfonylpiperidine-2-carbonyl)amino]methyl]oxane-4-carboxylic acid
SMILESCCCS(=O)(=O)N1CCCCC1C(=O)NCC1(C(=O)O)CCOCC1
InChIInChI=1S/C16H28N2O6S/c1-2-11-25(22,23)18-8-4-3-5-13(18)14(19)17-12-16(15(20)21)6-9-24-10-7-16/h13H,2-12H2,1H3,(H,17,19)(H,20,21)
InChIKeyUTUTVLBWWGOFQM-UHFFFAOYSA-N
XLogP0.58
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[(1-butylsulfonylpyrrolidine-2-carbonyl)amino]methyl]oxane-4-carboxylic acid
CID 120542866
1-[[(1-butylsulfonylpyrrolidine-2-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 120544637
4-[[(1-butanoylpiperidine-2-carbonyl)amino]methyl]oxane-4-carboxylic acid
CID 120542126
4-[[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]methyl]oxane-4-carboxylic acid
CID 120543040
4-[(cyclopentanecarbonylamino)methyl]oxane-4-carboxylic acid
CID 115438442
1-[[(1-methylsulfonylpyrrolidine-2-carbonyl)amino]methyl]cyclobutane-1-carboxylic acid
CID 81362844
4-[[[1-(3,3-dimethylbutanoyl)pyrrolidine-2-carbonyl]amino]methyl]oxane-4-carboxylic acid
CID 120543085
4-[[[4-(cyclopentanecarbonylamino)cyclohexanecarbonyl]amino]methyl]oxane-4-carboxylic acid
CID 120541675
N-(2-aminoethyl)-1-propylsulfonylpyrrolidine-2-carboxamide
CID 119383139
(2S)-2-hydroxy-3-[(1-propylsulfonylpyrrolidine-2-carbonyl)amino]propanoic acid
CID 107833370
4-[(1-propylsulfonylpyrrolidine-2-carbonyl)amino]butanoic acid
CID 43355013
N-(2-aminoethyl)-1-propylsulfonylpyrrolidine-2-carboxamide;hydrochloride
CID 119383138

Frequently Asked Questions

What is the IUPAC name of 4-[[(1-propylsulfonylpiperidine-2-carbonyl)amino]methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[[(1-propylsulfonylpiperidine-2-carbonyl)amino]methyl]oxane-4-carboxylic acid (CID 120541873) is 4-[[(1-propylsulfonylpiperidine-2-carbonyl)amino]methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[(1-propylsulfonylpiperidine-2-carbonyl)amino]methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[(1-propylsulfonylpiperidine-2-carbonyl)amino]methyl]oxane-4-carboxylic acid is CCCS(=O)(=O)N1CCCCC1C(=O)NCC1(C(=O)O)CCOCC1.
What is the InChIKey of 4-[[(1-propylsulfonylpiperidine-2-carbonyl)amino]methyl]oxane-4-carboxylic acid?
The InChIKey is UTUTVLBWWGOFQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O6S/c1-2-11-25(22,23)18-8-4-3-5-13(18)14(19)17-12-16(15(20)21)6-9-24-10-7-16/h13H,2-12H2,1H3,(H,17,19)(H,20,21).
What are the key properties of 4-[[(1-propylsulfonylpiperidine-2-carbonyl)amino]methyl]oxane-4-carboxylic acid?
4-[[(1-propylsulfonylpiperidine-2-carbonyl)amino]methyl]oxane-4-carboxylic acid has a molecular weight of 376.48 g/mol, XLogP of 0.58, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1-propylsulfonylpiperidine-2-carbonyl)amino]methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 120541873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).