N-(3-benzylsulfonylpropyl)-4-(methoxymethyl)piperidine-4-carboxamide

C18H28N2O4S — CID 120622941

IUPACN-(3-benzylsulfonylpropyl)-4-(methoxymethyl)piperidine-4-carboxamide
SMILESCOCC1(C(=O)NCCCS(=O)(=O)Cc2ccccc2)CCNCC1
InChIInChI=1S/C18H28N2O4S/c1-24-15-18(8-11-19-12-9-18)17(21)20-10-5-13-25(22,23)14-16-6-3-2-4-7-16/h2-4,6-7,19H,5,8-15H2,1H3,(H,20,21)
InChIKeyYIRARTZEFBHWBA-UHFFFAOYSA-N
MW368.50 g/mol
LogP1.12
Rot. Bonds9

About N-(3-benzylsulfonylpropyl)-4-(methoxymethyl)piperidine-4-carboxamide

N-(3-benzylsulfonylpropyl)-4-(methoxymethyl)piperidine-4-carboxamide (PubChem CID 120622941) has the molecular formula C18H28N2O4S and a molecular weight of 368.50 g/mol. Its IUPAC name is N-(3-benzylsulfonylpropyl)-4-(methoxymethyl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(3-benzylsulfonylpropyl)-4-(methoxymethyl)piperidine-4-carboxamide
PubChem CID120622941
Molecular FormulaC18H28N2O4S
Molecular Weight368.50 g/mol
Exact Mass368.18
IUPAC NameN-(3-benzylsulfonylpropyl)-4-(methoxymethyl)piperidine-4-carboxamide
SMILESCOCC1(C(=O)NCCCS(=O)(=O)Cc2ccccc2)CCNCC1
InChIInChI=1S/C18H28N2O4S/c1-24-15-18(8-11-19-12-9-18)17(21)20-10-5-13-25(22,23)14-16-6-3-2-4-7-16/h2-4,6-7,19H,5,8-15H2,1H3,(H,20,21)
InChIKeyYIRARTZEFBHWBA-UHFFFAOYSA-N
XLogP1.12
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(methoxymethyl)-N-(5-phenylpentyl)piperidine-4-carboxamide;hydrochloride
CID 120630674
N-benzyl-4-(methoxymethyl)piperidine-4-carboxamide;hydrochloride
CID 120616012
4-(methoxymethyl)-N-(2-phenoxyethyl)piperidine-4-carboxamide;hydrochloride
CID 120617692
N-(3-anilino-3-oxopropyl)-4-(methoxymethyl)piperidine-4-carboxamide;hydrochloride
CID 120632986
4-(methoxymethyl)-N-[2-(4-methylphenyl)ethyl]piperidine-4-carboxamide;hydrochloride
CID 120633664
N-(2-anilino-2-oxoethyl)-4-(methoxymethyl)piperidine-4-carboxamide
CID 120624225
4-(methoxymethyl)-N-(4,4,4-trifluorobutyl)piperidine-4-carboxamide;hydrochloride
CID 120632253
N-[2-(3-chlorophenyl)ethyl]-4-(methoxymethyl)piperidine-4-carboxamide;hydrochloride
CID 120618096
N-[2-(2,6-dimethylphenyl)ethyl]-4-(methoxymethyl)piperidine-4-carboxamide
CID 120633424
4-(methoxymethyl)-N-[2-(2-phenylphenoxy)ethyl]piperidine-4-carboxamide
CID 120626270
4-(methoxymethyl)-N-[2-(2-propan-2-ylphenoxy)ethyl]piperidine-4-carboxamide
CID 120632708
[2-(3-benzylsulfonylpropylamino)-2-oxoethyl] acetate
CID 166191912

Frequently Asked Questions

What is the IUPAC name of N-(3-benzylsulfonylpropyl)-4-(methoxymethyl)piperidine-4-carboxamide?
The IUPAC name of N-(3-benzylsulfonylpropyl)-4-(methoxymethyl)piperidine-4-carboxamide (CID 120622941) is N-(3-benzylsulfonylpropyl)-4-(methoxymethyl)piperidine-4-carboxamide.
What is the SMILES notation for N-(3-benzylsulfonylpropyl)-4-(methoxymethyl)piperidine-4-carboxamide?
The canonical SMILES for N-(3-benzylsulfonylpropyl)-4-(methoxymethyl)piperidine-4-carboxamide is COCC1(C(=O)NCCCS(=O)(=O)Cc2ccccc2)CCNCC1.
What is the InChIKey of N-(3-benzylsulfonylpropyl)-4-(methoxymethyl)piperidine-4-carboxamide?
The InChIKey is YIRARTZEFBHWBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O4S/c1-24-15-18(8-11-19-12-9-18)17(21)20-10-5-13-25(22,23)14-16-6-3-2-4-7-16/h2-4,6-7,19H,5,8-15H2,1H3,(H,20,21).
What are the key properties of N-(3-benzylsulfonylpropyl)-4-(methoxymethyl)piperidine-4-carboxamide?
N-(3-benzylsulfonylpropyl)-4-(methoxymethyl)piperidine-4-carboxamide has a molecular weight of 368.50 g/mol, XLogP of 1.12, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-benzylsulfonylpropyl)-4-(methoxymethyl)piperidine-4-carboxamide is sourced from PubChem (CID 120622941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).