N-(furan-2-ylmethyl)-1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide

C18H22N2O4S2 — CID 6473222

IUPACN-(furan-2-ylmethyl)-1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide
SMILESCSc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccco3)CC2)cc1
InChIInChI=1S/C18H22N2O4S2/c1-25-16-4-6-17(7-5-16)26(22,23)20-10-8-14(9-11-20)18(21)19-13-15-3-2-12-24-15/h2-7,12,14H,8-11,13H2,1H3,(H,19,21)
InChIKeyKHOSGAWGUFPBKR-UHFFFAOYSA-N
MW394.52 g/mol
LogP2.72
Rot. Bonds6

About N-(furan-2-ylmethyl)-1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide

N-(furan-2-ylmethyl)-1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide (PubChem CID 6473222) has the molecular formula C18H22N2O4S2 and a molecular weight of 394.52 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide
PubChem CID6473222
Molecular FormulaC18H22N2O4S2
Molecular Weight394.52 g/mol
Exact Mass394.10
IUPAC NameN-(furan-2-ylmethyl)-1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide
SMILESCSc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccco3)CC2)cc1
InChIInChI=1S/C18H22N2O4S2/c1-25-16-4-6-17(7-5-16)26(22,23)20-10-8-14(9-11-20)18(21)19-13-15-3-2-12-24-15/h2-7,12,14H,8-11,13H2,1H3,(H,19,21)
InChIKeyKHOSGAWGUFPBKR-UHFFFAOYSA-N
XLogP2.72
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide?
The IUPAC name of N-(furan-2-ylmethyl)-1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide (CID 6473222) is N-(furan-2-ylmethyl)-1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-(furan-2-ylmethyl)-1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide is CSc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccco3)CC2)cc1.
What is the InChIKey of N-(furan-2-ylmethyl)-1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide?
The InChIKey is KHOSGAWGUFPBKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4S2/c1-25-16-4-6-17(7-5-16)26(22,23)20-10-8-14(9-11-20)18(21)19-13-15-3-2-12-24-15/h2-7,12,14H,8-11,13H2,1H3,(H,19,21).
What are the key properties of N-(furan-2-ylmethyl)-1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide?
N-(furan-2-ylmethyl)-1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide has a molecular weight of 394.52 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-1-(4-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 6473222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).