(3S)-N-[2-(4-methoxyphenoxy)ethyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide

C22H28N2O6S — CID 98636720

IUPAC(3S)-N-[2-(4-methoxyphenoxy)ethyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
SMILESCOc1ccc(OCCNC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(OC)cc3)C2)cc1
InChIInChI=1S/C22H28N2O6S/c1-28-18-5-7-20(8-6-18)30-15-13-23-22(25)17-4-3-14-24(16-17)31(26,27)21-11-9-19(29-2)10-12-21/h5-12,17H,3-4,13-16H2,1-2H3,(H,23,25)/t17-/m0/s1
InChIKeyIJRDEENCDXIZMS-KRWDZBQOSA-N
MW448.54 g/mol
LogP2.30
Rot. Bonds9

About (3S)-N-[2-(4-methoxyphenoxy)ethyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide

(3S)-N-[2-(4-methoxyphenoxy)ethyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide (PubChem CID 98636720) has the molecular formula C22H28N2O6S and a molecular weight of 448.54 g/mol. Its IUPAC name is (3S)-N-[2-(4-methoxyphenoxy)ethyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[2-(4-methoxyphenoxy)ethyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
PubChem CID98636720
Molecular FormulaC22H28N2O6S
Molecular Weight448.54 g/mol
Exact Mass448.17
IUPAC Name(3S)-N-[2-(4-methoxyphenoxy)ethyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
SMILESCOc1ccc(OCCNC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(OC)cc3)C2)cc1
InChIInChI=1S/C22H28N2O6S/c1-28-18-5-7-20(8-6-18)30-15-13-23-22(25)17-4-3-14-24(16-17)31(26,27)21-11-9-19(29-2)10-12-21/h5-12,17H,3-4,13-16H2,1-2H3,(H,23,25)/t17-/m0/s1
InChIKeyIJRDEENCDXIZMS-KRWDZBQOSA-N
XLogP2.30
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
1-(4-methoxyphenyl)sulfonyl-N-[2-(4-propylphenoxy)ethyl]piperidine-3-carboxamide
CID 133164395
(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
1-methylsulfonyl-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]piperidine-3-carboxamide
CID 133234738
1-(dimethylsulfamoyl)-N-[2-(4-pyrrolidin-1-ylsulfonylphenoxy)ethyl]piperidine-3-carboxamide
CID 133240658
(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-(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

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-(4-methoxyphenoxy)ethyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide?
The IUPAC name of (3S)-N-[2-(4-methoxyphenoxy)ethyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide (CID 98636720) is (3S)-N-[2-(4-methoxyphenoxy)ethyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[2-(4-methoxyphenoxy)ethyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[2-(4-methoxyphenoxy)ethyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide is COc1ccc(OCCNC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(OC)cc3)C2)cc1.
What is the InChIKey of (3S)-N-[2-(4-methoxyphenoxy)ethyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide?
The InChIKey is IJRDEENCDXIZMS-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H28N2O6S/c1-28-18-5-7-20(8-6-18)30-15-13-23-22(25)17-4-3-14-24(16-17)31(26,27)21-11-9-19(29-2)10-12-21/h5-12,17H,3-4,13-16H2,1-2H3,(H,23,25)/t17-/m0/s1.
What are the key properties of (3S)-N-[2-(4-methoxyphenoxy)ethyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide?
(3S)-N-[2-(4-methoxyphenoxy)ethyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide has a molecular weight of 448.54 g/mol, XLogP of 2.30, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[2-(4-methoxyphenoxy)ethyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 98636720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).