N-[2-(4-tert-butylphenoxy)ethyl]-1-[(3-chlorophenyl)methylsulfonyl]piperidine-3-carboxamide

C25H33ClN2O4S — CID 133252126

IUPACN-[2-(4-tert-butylphenoxy)ethyl]-1-[(3-chlorophenyl)methylsulfonyl]piperidine-3-carboxamide
SMILESCC(C)(C)c1ccc(OCCNC(=O)C2CCCN(S(=O)(=O)Cc3cccc(Cl)c3)C2)cc1
InChIInChI=1S/C25H33ClN2O4S/c1-25(2,3)21-9-11-23(12-10-21)32-15-13-27-24(29)20-7-5-14-28(17-20)33(30,31)18-19-6-4-8-22(26)16-19/h4,6,8-12,16,20H,5,7,13-15,17-18H2,1-3H3,(H,27,29)
InChIKeyDVVOUDQSIWHGCC-UHFFFAOYSA-N
MW493.07 g/mol
LogP4.37
Rot. Bonds8

About N-[2-(4-tert-butylphenoxy)ethyl]-1-[(3-chlorophenyl)methylsulfonyl]piperidine-3-carboxamide

N-[2-(4-tert-butylphenoxy)ethyl]-1-[(3-chlorophenyl)methylsulfonyl]piperidine-3-carboxamide (PubChem CID 133252126) has the molecular formula C25H33ClN2O4S and a molecular weight of 493.07 g/mol. Its IUPAC name is N-[2-(4-tert-butylphenoxy)ethyl]-1-[(3-chlorophenyl)methylsulfonyl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(4-tert-butylphenoxy)ethyl]-1-[(3-chlorophenyl)methylsulfonyl]piperidine-3-carboxamide
PubChem CID133252126
Molecular FormulaC25H33ClN2O4S
Molecular Weight493.07 g/mol
Exact Mass492.18
IUPAC NameN-[2-(4-tert-butylphenoxy)ethyl]-1-[(3-chlorophenyl)methylsulfonyl]piperidine-3-carboxamide
SMILESCC(C)(C)c1ccc(OCCNC(=O)C2CCCN(S(=O)(=O)Cc3cccc(Cl)c3)C2)cc1
InChIInChI=1S/C25H33ClN2O4S/c1-25(2,3)21-9-11-23(12-10-21)32-15-13-27-24(29)20-7-5-14-28(17-20)33(30,31)18-19-6-4-8-22(26)16-19/h4,6,8-12,16,20H,5,7,13-15,17-18H2,1-3H3,(H,27,29)
InChIKeyDVVOUDQSIWHGCC-UHFFFAOYSA-N
XLogP4.37
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.07
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2-tert-butylphenoxy)ethyl]-1-[(3-chlorophenyl)methylsulfonyl]piperidine-3-carboxamide
CID 133254205
(3S)-N-(2-tert-butylsulfanylethyl)-1-[(3-chlorophenyl)methylsulfonyl]piperidine-3-carboxamide
CID 92641778
(3S)-1-[(3-chlorophenyl)methylsulfonyl]-N-ethylpiperidine-3-carboxamide
CID 92641651
(3R)-1-[(3-chlorophenyl)methylsulfonyl]-N-ethylpiperidine-3-carboxamide
CID 92641650
N-[2-(4-chlorophenoxy)ethyl]-1-[(2,4-dichlorophenyl)methylsulfonyl]piperidine-3-carboxamide
CID 133164305
(3S)-N-[2-(4-tert-butylphenoxy)ethyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 125084362
N-[2-(4-tert-butylphenoxy)ethyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 133252137
1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[2-(4-pyrrolidin-1-ylsulfonylphenoxy)ethyl]piperidine-3-carboxamide
CID 133240639
methyl 1-[(3-chlorophenyl)methylsulfonyl]piperidine-3-carboxylate
CID 91671575
(3R)-1-[(3-chlorophenyl)methylsulfonyl]-N-propan-2-ylpiperidine-3-carboxamide
CID 92641652
(3R)-1-[(3-chlorophenyl)methylsulfonyl]-N-cyclopentylpiperidine-3-carboxamide
CID 92641664
(3S)-1-[(3-chlorophenyl)methylsulfonyl]-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
CID 100733233

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-tert-butylphenoxy)ethyl]-1-[(3-chlorophenyl)methylsulfonyl]piperidine-3-carboxamide?
The IUPAC name of N-[2-(4-tert-butylphenoxy)ethyl]-1-[(3-chlorophenyl)methylsulfonyl]piperidine-3-carboxamide (CID 133252126) is N-[2-(4-tert-butylphenoxy)ethyl]-1-[(3-chlorophenyl)methylsulfonyl]piperidine-3-carboxamide.
What is the SMILES notation for N-[2-(4-tert-butylphenoxy)ethyl]-1-[(3-chlorophenyl)methylsulfonyl]piperidine-3-carboxamide?
The canonical SMILES for N-[2-(4-tert-butylphenoxy)ethyl]-1-[(3-chlorophenyl)methylsulfonyl]piperidine-3-carboxamide is CC(C)(C)c1ccc(OCCNC(=O)C2CCCN(S(=O)(=O)Cc3cccc(Cl)c3)C2)cc1.
What is the InChIKey of N-[2-(4-tert-butylphenoxy)ethyl]-1-[(3-chlorophenyl)methylsulfonyl]piperidine-3-carboxamide?
The InChIKey is DVVOUDQSIWHGCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClN2O4S/c1-25(2,3)21-9-11-23(12-10-21)32-15-13-27-24(29)20-7-5-14-28(17-20)33(30,31)18-19-6-4-8-22(26)16-19/h4,6,8-12,16,20H,5,7,13-15,17-18H2,1-3H3,(H,27,29).
What are the key properties of N-[2-(4-tert-butylphenoxy)ethyl]-1-[(3-chlorophenyl)methylsulfonyl]piperidine-3-carboxamide?
N-[2-(4-tert-butylphenoxy)ethyl]-1-[(3-chlorophenyl)methylsulfonyl]piperidine-3-carboxamide has a molecular weight of 493.07 g/mol, XLogP of 4.37, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-tert-butylphenoxy)ethyl]-1-[(3-chlorophenyl)methylsulfonyl]piperidine-3-carboxamide is sourced from PubChem (CID 133252126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).