5-[(2-methylphenyl)sulfonylmethyl]-N-[[1-(1-phenylethyl)pyrrolidin-1-ium-3-yl]methyl]furan-2-carboxamide

C26H31N2O4S+ — CID 3355844

IUPAC5-[(2-methylphenyl)sulfonylmethyl]-N-[[1-(1-phenylethyl)pyrrolidin-1-ium-3-yl]methyl]furan-2-carboxamide
SMILESCc1ccccc1S(=O)(=O)Cc1ccc(C(=O)NCC2CC[NH+](C(C)c3ccccc3)C2)o1
InChIInChI=1S/C26H30N2O4S/c1-19-8-6-7-11-25(19)33(30,31)18-23-12-13-24(32-23)26(29)27-16-21-14-15-28(17-21)20(2)22-9-4-3-5-10-22/h3-13,20-21H,14-18H2,1-2H3,(H,27,29)/p+1
InChIKeyILSFWBRSRHPNAG-UHFFFAOYSA-O
MW467.61 g/mol
LogP2.96
Rot. Bonds8

About 5-[(2-methylphenyl)sulfonylmethyl]-N-[[1-(1-phenylethyl)pyrrolidin-1-ium-3-yl]methyl]furan-2-carboxamide

5-[(2-methylphenyl)sulfonylmethyl]-N-[[1-(1-phenylethyl)pyrrolidin-1-ium-3-yl]methyl]furan-2-carboxamide (PubChem CID 3355844) has the molecular formula C26H31N2O4S+ and a molecular weight of 467.61 g/mol. Its IUPAC name is 5-[(2-methylphenyl)sulfonylmethyl]-N-[[1-(1-phenylethyl)pyrrolidin-1-ium-3-yl]methyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-[(2-methylphenyl)sulfonylmethyl]-N-[[1-(1-phenylethyl)pyrrolidin-1-ium-3-yl]methyl]furan-2-carboxamide
PubChem CID3355844
Molecular FormulaC26H31N2O4S+
Molecular Weight467.61 g/mol
Exact Mass467.20
IUPAC Name5-[(2-methylphenyl)sulfonylmethyl]-N-[[1-(1-phenylethyl)pyrrolidin-1-ium-3-yl]methyl]furan-2-carboxamide
SMILESCc1ccccc1S(=O)(=O)Cc1ccc(C(=O)NCC2CC[NH+](C(C)c3ccccc3)C2)o1
InChIInChI=1S/C26H30N2O4S/c1-19-8-6-7-11-25(19)33(30,31)18-23-12-13-24(32-23)26(29)27-16-21-14-15-28(17-21)20(2)22-9-4-3-5-10-22/h3-13,20-21H,14-18H2,1-2H3,(H,27,29)/p+1
InChIKeyILSFWBRSRHPNAG-UHFFFAOYSA-O
XLogP2.96
TPSA80.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.61
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-methylphenyl)sulfonylmethyl]-N-[[1-(1-phenylethyl)pyrrolidin-1-ium-3-yl]methyl]furan-2-carboxamide?
The IUPAC name of 5-[(2-methylphenyl)sulfonylmethyl]-N-[[1-(1-phenylethyl)pyrrolidin-1-ium-3-yl]methyl]furan-2-carboxamide (CID 3355844) is 5-[(2-methylphenyl)sulfonylmethyl]-N-[[1-(1-phenylethyl)pyrrolidin-1-ium-3-yl]methyl]furan-2-carboxamide.
What is the SMILES notation for 5-[(2-methylphenyl)sulfonylmethyl]-N-[[1-(1-phenylethyl)pyrrolidin-1-ium-3-yl]methyl]furan-2-carboxamide?
The canonical SMILES for 5-[(2-methylphenyl)sulfonylmethyl]-N-[[1-(1-phenylethyl)pyrrolidin-1-ium-3-yl]methyl]furan-2-carboxamide is Cc1ccccc1S(=O)(=O)Cc1ccc(C(=O)NCC2CC[NH+](C(C)c3ccccc3)C2)o1.
What is the InChIKey of 5-[(2-methylphenyl)sulfonylmethyl]-N-[[1-(1-phenylethyl)pyrrolidin-1-ium-3-yl]methyl]furan-2-carboxamide?
The InChIKey is ILSFWBRSRHPNAG-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H30N2O4S/c1-19-8-6-7-11-25(19)33(30,31)18-23-12-13-24(32-23)26(29)27-16-21-14-15-28(17-21)20(2)22-9-4-3-5-10-22/h3-13,20-21H,14-18H2,1-2H3,(H,27,29)/p+1.
What are the key properties of 5-[(2-methylphenyl)sulfonylmethyl]-N-[[1-(1-phenylethyl)pyrrolidin-1-ium-3-yl]methyl]furan-2-carboxamide?
5-[(2-methylphenyl)sulfonylmethyl]-N-[[1-(1-phenylethyl)pyrrolidin-1-ium-3-yl]methyl]furan-2-carboxamide has a molecular weight of 467.61 g/mol, XLogP of 2.96, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-methylphenyl)sulfonylmethyl]-N-[[1-(1-phenylethyl)pyrrolidin-1-ium-3-yl]methyl]furan-2-carboxamide is sourced from PubChem (CID 3355844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).