N-[2-(2-tert-butylphenoxy)ethyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide

C25H34N2O4S — CID 133254219

IUPACN-[2-(2-tert-butylphenoxy)ethyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCCC(C(=O)NCCOc3ccccc3C(C)(C)C)C2)cc1
InChIInChI=1S/C25H34N2O4S/c1-19-11-13-21(14-12-19)32(29,30)27-16-7-8-20(18-27)24(28)26-15-17-31-23-10-6-5-9-22(23)25(2,3)4/h5-6,9-14,20H,7-8,15-18H2,1-4H3,(H,26,28)
InChIKeySOKQFJYWSKWBMV-UHFFFAOYSA-N
MW458.62 g/mol
LogP3.89
Rot. Bonds7

About N-[2-(2-tert-butylphenoxy)ethyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide

N-[2-(2-tert-butylphenoxy)ethyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide (PubChem CID 133254219) has the molecular formula C25H34N2O4S and a molecular weight of 458.62 g/mol. Its IUPAC name is N-[2-(2-tert-butylphenoxy)ethyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(2-tert-butylphenoxy)ethyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
PubChem CID133254219
Molecular FormulaC25H34N2O4S
Molecular Weight458.62 g/mol
Exact Mass458.22
IUPAC NameN-[2-(2-tert-butylphenoxy)ethyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCCC(C(=O)NCCOc3ccccc3C(C)(C)C)C2)cc1
InChIInChI=1S/C25H34N2O4S/c1-19-11-13-21(14-12-19)32(29,30)27-16-7-8-20(18-27)24(28)26-15-17-31-23-10-6-5-9-22(23)25(2,3)4/h5-6,9-14,20H,7-8,15-18H2,1-4H3,(H,26,28)
InChIKeySOKQFJYWSKWBMV-UHFFFAOYSA-N
XLogP3.89
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.62
LogP ≤ 53.89
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

(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
(3R)-N-[2-(4-methylphenoxy)ethyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 95056916
(3S)-1-(4-methoxyphenyl)sulfonyl-N-[2-(2-methylphenoxy)ethyl]piperidine-3-carboxamide
CID 98879211
N-[2-(2-tert-butylphenoxy)ethyl]-1-[(3-chlorophenyl)methylsulfonyl]piperidine-3-carboxamide
CID 133254205
1-(benzenesulfonyl)-N-[2-(2,3-dimethylphenoxy)ethyl]piperidine-3-carboxamide
CID 133166023
N-(3-methoxypropyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 3156754
1-(benzenesulfonyl)-N-[2-(2-propan-2-ylphenoxy)ethyl]piperidine-3-carboxamide
CID 133165365
(3R)-1-(4-fluorophenyl)sulfonyl-N-[2-(3-methylphenoxy)ethyl]piperidine-3-carboxamide
CID 9224222
(3S)-1-(4-tert-butylphenyl)sulfonyl-N-(2-methoxyethyl)piperidine-3-carboxamide
CID 7441886
N-(2-aminoethyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 119383671
(3S)-N-(3-methylbutyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 1081589

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-tert-butylphenoxy)ethyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide?
The IUPAC name of N-[2-(2-tert-butylphenoxy)ethyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide (CID 133254219) is N-[2-(2-tert-butylphenoxy)ethyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for N-[2-(2-tert-butylphenoxy)ethyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide?
The canonical SMILES for N-[2-(2-tert-butylphenoxy)ethyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide is Cc1ccc(S(=O)(=O)N2CCCC(C(=O)NCCOc3ccccc3C(C)(C)C)C2)cc1.
What is the InChIKey of N-[2-(2-tert-butylphenoxy)ethyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide?
The InChIKey is SOKQFJYWSKWBMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O4S/c1-19-11-13-21(14-12-19)32(29,30)27-16-7-8-20(18-27)24(28)26-15-17-31-23-10-6-5-9-22(23)25(2,3)4/h5-6,9-14,20H,7-8,15-18H2,1-4H3,(H,26,28).
What are the key properties of N-[2-(2-tert-butylphenoxy)ethyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide?
N-[2-(2-tert-butylphenoxy)ethyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide has a molecular weight of 458.62 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-tert-butylphenoxy)ethyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 133254219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).