(3S)-1-(4-methoxyphenyl)sulfonyl-N-[2-(2-methylphenoxy)ethyl]piperidine-3-carboxamide

C22H28N2O5S — CID 98879211

IUPAC(3S)-1-(4-methoxyphenyl)sulfonyl-N-[2-(2-methylphenoxy)ethyl]piperidine-3-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCCOc3ccccc3C)C2)cc1
InChIInChI=1S/C22H28N2O5S/c1-17-6-3-4-8-21(17)29-15-13-23-22(25)18-7-5-14-24(16-18)30(26,27)20-11-9-19(28-2)10-12-20/h3-4,6,8-12,18H,5,7,13-16H2,1-2H3,(H,23,25)/t18-/m0/s1
InChIKeyLHFDQHIHWFTAMD-SFHVURJKSA-N
MW432.54 g/mol
LogP2.60
Rot. Bonds8

About (3S)-1-(4-methoxyphenyl)sulfonyl-N-[2-(2-methylphenoxy)ethyl]piperidine-3-carboxamide

(3S)-1-(4-methoxyphenyl)sulfonyl-N-[2-(2-methylphenoxy)ethyl]piperidine-3-carboxamide (PubChem CID 98879211) has the molecular formula C22H28N2O5S and a molecular weight of 432.54 g/mol. Its IUPAC name is (3S)-1-(4-methoxyphenyl)sulfonyl-N-[2-(2-methylphenoxy)ethyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(4-methoxyphenyl)sulfonyl-N-[2-(2-methylphenoxy)ethyl]piperidine-3-carboxamide
PubChem CID98879211
Molecular FormulaC22H28N2O5S
Molecular Weight432.54 g/mol
Exact Mass432.17
IUPAC Name(3S)-1-(4-methoxyphenyl)sulfonyl-N-[2-(2-methylphenoxy)ethyl]piperidine-3-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCCOc3ccccc3C)C2)cc1
InChIInChI=1S/C22H28N2O5S/c1-17-6-3-4-8-21(17)29-15-13-23-22(25)18-7-5-14-24(16-18)30(26,27)20-11-9-19(28-2)10-12-20/h3-4,6,8-12,18H,5,7,13-16H2,1-2H3,(H,23,25)/t18-/m0/s1
InChIKeyLHFDQHIHWFTAMD-SFHVURJKSA-N
XLogP2.60
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.54
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S)-N-[2-(4-methoxyphenoxy)ethyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 98636720
1-(benzenesulfonyl)-N-[2-(2,3-dimethylphenoxy)ethyl]piperidine-3-carboxamide
CID 133166023
1-(4-chlorophenyl)sulfonyl-N-[2-(4-methoxyphenoxy)ethyl]piperidine-3-carboxamide
CID 55511669
1-(4-bromophenyl)sulfonyl-N-[2-(4-methoxyphenoxy)ethyl]piperidine-3-carboxamide
CID 24637927
(3R)-N-[2-(4-methylphenoxy)ethyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 95056916
1-(4-methoxyphenyl)sulfonyl-N-[2-(4-propylphenoxy)ethyl]piperidine-3-carboxamide
CID 133164395
N-[2-(2-tert-butylphenoxy)ethyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 133254219
1-(benzenesulfonyl)-N-[2-(2-propan-2-ylphenoxy)ethyl]piperidine-3-carboxamide
CID 133165365
1-(4-methoxyphenyl)sulfonyl-N-(4-methylpentyl)piperidine-3-carboxamide
CID 134023366
(3S)-1-(4-methoxyphenyl)sulfonyl-N-[(3R)-3-pyrrolidin-1-ylbutyl]piperidine-3-carboxamide
CID 95880492
(3S)-1-(4-methoxyphenyl)sulfonyl-N-[(3S)-3-pyrrolidin-1-ylbutyl]piperidine-3-carboxamide
CID 95880491
1-methylsulfonyl-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]piperidine-3-carboxamide
CID 133234738

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-methoxyphenyl)sulfonyl-N-[2-(2-methylphenoxy)ethyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-(4-methoxyphenyl)sulfonyl-N-[2-(2-methylphenoxy)ethyl]piperidine-3-carboxamide (CID 98879211) is (3S)-1-(4-methoxyphenyl)sulfonyl-N-[2-(2-methylphenoxy)ethyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(4-methoxyphenyl)sulfonyl-N-[2-(2-methylphenoxy)ethyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-(4-methoxyphenyl)sulfonyl-N-[2-(2-methylphenoxy)ethyl]piperidine-3-carboxamide is COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCCOc3ccccc3C)C2)cc1.
What is the InChIKey of (3S)-1-(4-methoxyphenyl)sulfonyl-N-[2-(2-methylphenoxy)ethyl]piperidine-3-carboxamide?
The InChIKey is LHFDQHIHWFTAMD-SFHVURJKSA-N. The full InChI is InChI=1S/C22H28N2O5S/c1-17-6-3-4-8-21(17)29-15-13-23-22(25)18-7-5-14-24(16-18)30(26,27)20-11-9-19(28-2)10-12-20/h3-4,6,8-12,18H,5,7,13-16H2,1-2H3,(H,23,25)/t18-/m0/s1.
What are the key properties of (3S)-1-(4-methoxyphenyl)sulfonyl-N-[2-(2-methylphenoxy)ethyl]piperidine-3-carboxamide?
(3S)-1-(4-methoxyphenyl)sulfonyl-N-[2-(2-methylphenoxy)ethyl]piperidine-3-carboxamide has a molecular weight of 432.54 g/mol, XLogP of 2.60, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-methoxyphenyl)sulfonyl-N-[2-(2-methylphenoxy)ethyl]piperidine-3-carboxamide is sourced from PubChem (CID 98879211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).