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

C20H26N2O5S2 — CID 33345459

IUPAC(3S)-N-[2-(furan-2-ylmethylsulfanyl)ethyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCCSCc3ccco3)C2)cc1
InChIInChI=1S/C20H26N2O5S2/c1-26-17-6-8-19(9-7-17)29(24,25)22-11-2-4-16(14-22)20(23)21-10-13-28-15-18-5-3-12-27-18/h3,5-9,12,16H,2,4,10-11,13-15H2,1H3,(H,21,23)/t16-/m0/s1
InChIKeyGJSPERZDKSHJEU-INIZCTEOSA-N
MW438.57 g/mol
LogP2.74
Rot. Bonds9

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

(3S)-N-[2-(furan-2-ylmethylsulfanyl)ethyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide (PubChem CID 33345459) has the molecular formula C20H26N2O5S2 and a molecular weight of 438.57 g/mol. Its IUPAC name is (3S)-N-[2-(furan-2-ylmethylsulfanyl)ethyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[2-(furan-2-ylmethylsulfanyl)ethyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
PubChem CID33345459
Molecular FormulaC20H26N2O5S2
Molecular Weight438.57 g/mol
Exact Mass438.13
IUPAC Name(3S)-N-[2-(furan-2-ylmethylsulfanyl)ethyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCCSCc3ccco3)C2)cc1
InChIInChI=1S/C20H26N2O5S2/c1-26-17-6-8-19(9-7-17)29(24,25)22-11-2-4-16(14-22)20(23)21-10-13-28-15-18-5-3-12-27-18/h3,5-9,12,16H,2,4,10-11,13-15H2,1H3,(H,21,23)/t16-/m0/s1
InChIKeyGJSPERZDKSHJEU-INIZCTEOSA-N
XLogP2.74
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 52.74
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

(3S)-1-(4-fluorophenyl)sulfonyl-N-[2-(furan-2-ylmethylsulfanyl)ethyl]piperidine-3-carboxamide
CID 39969578
(3R)-N-(furan-2-ylmethyl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 1456683
(3S)-N-[2-(furan-2-ylmethylsulfanyl)ethyl]-1-methylpiperidine-3-carboxamide
CID 99970113
1-(4-ethoxyphenyl)sulfonyl-N-(furan-2-ylmethyl)piperidine-3-carboxamide
CID 2988575
(3S)-N-[2-(4-methoxyphenoxy)ethyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 98636720
1-(4-methoxyphenyl)sulfonyl-N-(4-methylpentyl)piperidine-3-carboxamide
CID 134023366
(3S)-1-(4-methoxyphenyl)sulfonyl-N-[(3S)-3-pyrrolidin-1-ylbutyl]piperidine-3-carboxamide
CID 95880491
(3S)-1-(4-methoxyphenyl)sulfonyl-N-[(3R)-3-pyrrolidin-1-ylbutyl]piperidine-3-carboxamide
CID 95880492
(3S)-1-(4-methoxyphenyl)sulfonyl-N-[2-(2-methylphenoxy)ethyl]piperidine-3-carboxamide
CID 98879211
(3R)-1-(4-fluorophenyl)sulfonyl-N-[3-(furan-2-yl)propyl]piperidine-3-carboxamide
CID 100671897
(3R)-N-(2-amino-2-oxoethyl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 9297102
(3S)-1-(4-methoxyphenyl)sulfonyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]piperidine-3-carboxamide
CID 125050673

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-(furan-2-ylmethylsulfanyl)ethyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide?
The IUPAC name of (3S)-N-[2-(furan-2-ylmethylsulfanyl)ethyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide (CID 33345459) is (3S)-N-[2-(furan-2-ylmethylsulfanyl)ethyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[2-(furan-2-ylmethylsulfanyl)ethyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[2-(furan-2-ylmethylsulfanyl)ethyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide is COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCCSCc3ccco3)C2)cc1.
What is the InChIKey of (3S)-N-[2-(furan-2-ylmethylsulfanyl)ethyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide?
The InChIKey is GJSPERZDKSHJEU-INIZCTEOSA-N. The full InChI is InChI=1S/C20H26N2O5S2/c1-26-17-6-8-19(9-7-17)29(24,25)22-11-2-4-16(14-22)20(23)21-10-13-28-15-18-5-3-12-27-18/h3,5-9,12,16H,2,4,10-11,13-15H2,1H3,(H,21,23)/t16-/m0/s1.
What are the key properties of (3S)-N-[2-(furan-2-ylmethylsulfanyl)ethyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide?
(3S)-N-[2-(furan-2-ylmethylsulfanyl)ethyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide has a molecular weight of 438.57 g/mol, XLogP of 2.74, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[2-(furan-2-ylmethylsulfanyl)ethyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 33345459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).