N-[2-(4-methylsulfonylphenoxy)ethyl]-3-piperidin-3-ylbutanamide;hydrochloride

C18H29ClN2O4S — CID 119777473

IUPACN-[2-(4-methylsulfonylphenoxy)ethyl]-3-piperidin-3-ylbutanamide;hydrochloride
SMILESCC(CC(=O)NCCOc1ccc(S(C)(=O)=O)cc1)C1CCCNC1.Cl
InChIInChI=1S/C18H28N2O4S.ClH/c1-14(15-4-3-9-19-13-15)12-18(21)20-10-11-24-16-5-7-17(8-6-16)25(2,22)23;/h5-8,14-15,19H,3-4,9-13H2,1-2H3,(H,20,21);1H
InChIKeyMHABKIKFKSUQIB-UHFFFAOYSA-N
MW404.96 g/mol
LogP2.03
Rot. Bonds8

About N-[2-(4-methylsulfonylphenoxy)ethyl]-3-piperidin-3-ylbutanamide;hydrochloride

N-[2-(4-methylsulfonylphenoxy)ethyl]-3-piperidin-3-ylbutanamide;hydrochloride (PubChem CID 119777473) has the molecular formula C18H29ClN2O4S and a molecular weight of 404.96 g/mol. Its IUPAC name is N-[2-(4-methylsulfonylphenoxy)ethyl]-3-piperidin-3-ylbutanamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(4-methylsulfonylphenoxy)ethyl]-3-piperidin-3-ylbutanamide;hydrochloride
PubChem CID119777473
Molecular FormulaC18H29ClN2O4S
Molecular Weight404.96 g/mol
Exact Mass404.15
IUPAC NameN-[2-(4-methylsulfonylphenoxy)ethyl]-3-piperidin-3-ylbutanamide;hydrochloride
SMILESCC(CC(=O)NCCOc1ccc(S(C)(=O)=O)cc1)C1CCCNC1.Cl
InChIInChI=1S/C18H28N2O4S.ClH/c1-14(15-4-3-9-19-13-15)12-18(21)20-10-11-24-16-5-7-17(8-6-16)25(2,22)23;/h5-8,14-15,19H,3-4,9-13H2,1-2H3,(H,20,21);1H
InChIKeyMHABKIKFKSUQIB-UHFFFAOYSA-N
XLogP2.03
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.96
LogP ≤ 52.03
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

N-[2-(4-chlorophenoxy)ethyl]-3-piperidin-3-ylbutanamide
CID 119690043
N-[3-(4-methylphenoxy)propyl]-3-piperidin-3-ylbutanamide
CID 119757253
N-[4-(4-methylphenoxy)butyl]-3-piperidin-3-ylbutanamide;hydrochloride
CID 119722670
3-(4-methylsulfonylphenoxy)-N-(2-piperidin-3-ylethyl)propanamide;hydrochloride
CID 119558807
N-[2-[(3-chloro-2-pyridinyl)oxy]ethyl]-3-piperidin-3-ylbutanamide;dihydrochloride
CID 119900701
N-[2-(2-phenylphenoxy)ethyl]-3-piperidin-3-ylbutanamide
CID 119754365
N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-piperidin-3-ylbutanamide
CID 119704175
N-(2-ethylsulfonylethyl)-3-piperidin-3-ylbutanamide;hydrochloride
CID 119773434
N-[3-(2-methylphenoxy)propyl]-3-piperidin-3-ylbutanamide
CID 119772269
N-[2-(benzenesulfonamido)ethyl]-3-piperidin-3-ylbutanamide
CID 119704258
N-[3-(2-phenylethoxy)propyl]-3-piperidin-3-ylbutanamide;hydrochloride
CID 119739682
3-(4-methylsulfonylphenoxy)-N-(piperidin-3-ylmethyl)propanamide
CID 119463901

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methylsulfonylphenoxy)ethyl]-3-piperidin-3-ylbutanamide;hydrochloride?
The IUPAC name of N-[2-(4-methylsulfonylphenoxy)ethyl]-3-piperidin-3-ylbutanamide;hydrochloride (CID 119777473) is N-[2-(4-methylsulfonylphenoxy)ethyl]-3-piperidin-3-ylbutanamide;hydrochloride.
What is the SMILES notation for N-[2-(4-methylsulfonylphenoxy)ethyl]-3-piperidin-3-ylbutanamide;hydrochloride?
The canonical SMILES for N-[2-(4-methylsulfonylphenoxy)ethyl]-3-piperidin-3-ylbutanamide;hydrochloride is CC(CC(=O)NCCOc1ccc(S(C)(=O)=O)cc1)C1CCCNC1.Cl.
What is the InChIKey of N-[2-(4-methylsulfonylphenoxy)ethyl]-3-piperidin-3-ylbutanamide;hydrochloride?
The InChIKey is MHABKIKFKSUQIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O4S.ClH/c1-14(15-4-3-9-19-13-15)12-18(21)20-10-11-24-16-5-7-17(8-6-16)25(2,22)23;/h5-8,14-15,19H,3-4,9-13H2,1-2H3,(H,20,21);1H.
What are the key properties of N-[2-(4-methylsulfonylphenoxy)ethyl]-3-piperidin-3-ylbutanamide;hydrochloride?
N-[2-(4-methylsulfonylphenoxy)ethyl]-3-piperidin-3-ylbutanamide;hydrochloride has a molecular weight of 404.96 g/mol, XLogP of 2.03, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methylsulfonylphenoxy)ethyl]-3-piperidin-3-ylbutanamide;hydrochloride is sourced from PubChem (CID 119777473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).