4-[(1-benzylsulfonylpiperidine-3-carbonyl)amino]butanoic acid

C17H24N2O5S — CID 119171136

IUPAC4-[(1-benzylsulfonylpiperidine-3-carbonyl)amino]butanoic acid
SMILESO=C(O)CCCNC(=O)C1CCCN(S(=O)(=O)Cc2ccccc2)C1
InChIInChI=1S/C17H24N2O5S/c20-16(21)9-4-10-18-17(22)15-8-5-11-19(12-15)25(23,24)13-14-6-2-1-3-7-14/h1-3,6-7,15H,4-5,8-13H2,(H,18,22)(H,20,21)
InChIKeyZBAQSOABTDCEJI-UHFFFAOYSA-N
MW368.46 g/mol
LogP1.21
Rot. Bonds8

About 4-[(1-benzylsulfonylpiperidine-3-carbonyl)amino]butanoic acid

4-[(1-benzylsulfonylpiperidine-3-carbonyl)amino]butanoic acid (PubChem CID 119171136) has the molecular formula C17H24N2O5S and a molecular weight of 368.46 g/mol. Its IUPAC name is 4-[(1-benzylsulfonylpiperidine-3-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name4-[(1-benzylsulfonylpiperidine-3-carbonyl)amino]butanoic acid
PubChem CID119171136
Molecular FormulaC17H24N2O5S
Molecular Weight368.46 g/mol
Exact Mass368.14
IUPAC Name4-[(1-benzylsulfonylpiperidine-3-carbonyl)amino]butanoic acid
SMILESO=C(O)CCCNC(=O)C1CCCN(S(=O)(=O)Cc2ccccc2)C1
InChIInChI=1S/C17H24N2O5S/c20-16(21)9-4-10-18-17(22)15-8-5-11-19(12-15)25(23,24)13-14-6-2-1-3-7-14/h1-3,6-7,15H,4-5,8-13H2,(H,18,22)(H,20,21)
InChIKeyZBAQSOABTDCEJI-UHFFFAOYSA-N
XLogP1.21
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-benzylsulfonyl-N-[2-(ethylamino)ethyl]piperidine-3-carboxamide
CID 119506455
N-(3-aminobutyl)-1-benzylsulfonylpiperidine-3-carboxamide;hydrochloride
CID 119496646
(3S)-1-benzylsulfonyl-N'-(cyclopropanecarbonyl)piperidine-3-carbohydrazide
CID 1444999
(3S)-1-benzylsulfonyl-N-[2-(4-fluorophenyl)ethyl]piperidine-3-carboxamide
CID 1445004
(3S)-1-benzylsulfonyl-N-[2-(cyclohexen-1-yl)ethyl]piperidine-3-carboxamide
CID 92641347
(3R)-1-benzylsulfonyl-N-(2-pyridin-2-ylethyl)piperidine-3-carboxamide
CID 1445005
1-benzylsulfonylpiperidine-3-carboxylic acid
CID 16773365
(3R)-1-benzylsulfonyl-N-(pyridin-4-ylmethyl)piperidine-3-carboxamide
CID 1445009
N-(2-phenylethyl)-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 43876653
4-[(1-benzylsulfonylpiperidine-3-carbonyl)-methylamino]butanoic acid
CID 119173464
(3R)-1-benzylsulfonyl-N-[(3-methylphenyl)methyl]piperidine-3-carboxamide
CID 92642299
1-benzylsulfonyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]piperidine-3-carboxamide
CID 120948133

Frequently Asked Questions

What is the IUPAC name of 4-[(1-benzylsulfonylpiperidine-3-carbonyl)amino]butanoic acid?
The IUPAC name of 4-[(1-benzylsulfonylpiperidine-3-carbonyl)amino]butanoic acid (CID 119171136) is 4-[(1-benzylsulfonylpiperidine-3-carbonyl)amino]butanoic acid.
What is the SMILES notation for 4-[(1-benzylsulfonylpiperidine-3-carbonyl)amino]butanoic acid?
The canonical SMILES for 4-[(1-benzylsulfonylpiperidine-3-carbonyl)amino]butanoic acid is O=C(O)CCCNC(=O)C1CCCN(S(=O)(=O)Cc2ccccc2)C1.
What is the InChIKey of 4-[(1-benzylsulfonylpiperidine-3-carbonyl)amino]butanoic acid?
The InChIKey is ZBAQSOABTDCEJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O5S/c20-16(21)9-4-10-18-17(22)15-8-5-11-19(12-15)25(23,24)13-14-6-2-1-3-7-14/h1-3,6-7,15H,4-5,8-13H2,(H,18,22)(H,20,21).
What are the key properties of 4-[(1-benzylsulfonylpiperidine-3-carbonyl)amino]butanoic acid?
4-[(1-benzylsulfonylpiperidine-3-carbonyl)amino]butanoic acid has a molecular weight of 368.46 g/mol, XLogP of 1.21, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-benzylsulfonylpiperidine-3-carbonyl)amino]butanoic acid is sourced from PubChem (CID 119171136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).