5-[(3-chlorophenyl)methylsulfonylmethyl]-N-[3-(3-methylpiperidin-1-yl)propyl]furan-2-carboxamide

C22H29ClN2O4S — CID 20968740

IUPAC5-[(3-chlorophenyl)methylsulfonylmethyl]-N-[3-(3-methylpiperidin-1-yl)propyl]furan-2-carboxamide
SMILESCC1CCCN(CCCNC(=O)c2ccc(CS(=O)(=O)Cc3cccc(Cl)c3)o2)C1
InChIInChI=1S/C22H29ClN2O4S/c1-17-5-3-11-25(14-17)12-4-10-24-22(26)21-9-8-20(29-21)16-30(27,28)15-18-6-2-7-19(23)13-18/h2,6-9,13,17H,3-5,10-12,14-16H2,1H3,(H,24,26)
InChIKeyAJYRDMDTSWPFQE-UHFFFAOYSA-N
MW453.00 g/mol
LogP3.90
Rot. Bonds9

About 5-[(3-chlorophenyl)methylsulfonylmethyl]-N-[3-(3-methylpiperidin-1-yl)propyl]furan-2-carboxamide

5-[(3-chlorophenyl)methylsulfonylmethyl]-N-[3-(3-methylpiperidin-1-yl)propyl]furan-2-carboxamide (PubChem CID 20968740) has the molecular formula C22H29ClN2O4S and a molecular weight of 453.00 g/mol. Its IUPAC name is 5-[(3-chlorophenyl)methylsulfonylmethyl]-N-[3-(3-methylpiperidin-1-yl)propyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-[(3-chlorophenyl)methylsulfonylmethyl]-N-[3-(3-methylpiperidin-1-yl)propyl]furan-2-carboxamide
PubChem CID20968740
Molecular FormulaC22H29ClN2O4S
Molecular Weight453.00 g/mol
Exact Mass452.15
IUPAC Name5-[(3-chlorophenyl)methylsulfonylmethyl]-N-[3-(3-methylpiperidin-1-yl)propyl]furan-2-carboxamide
SMILESCC1CCCN(CCCNC(=O)c2ccc(CS(=O)(=O)Cc3cccc(Cl)c3)o2)C1
InChIInChI=1S/C22H29ClN2O4S/c1-17-5-3-11-25(14-17)12-4-10-24-22(26)21-9-8-20(29-21)16-30(27,28)15-18-6-2-7-19(23)13-18/h2,6-9,13,17H,3-5,10-12,14-16H2,1H3,(H,24,26)
InChIKeyAJYRDMDTSWPFQE-UHFFFAOYSA-N
XLogP3.90
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.00
LogP ≤ 53.90
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

5-[(3-chlorophenyl)methylsulfonylmethyl]-N-[3-[cyclohexyl(methyl)amino]propyl]furan-2-carboxamide
CID 20968743
5-(benzenesulfinylmethyl)-N-[3-(3-methylpiperidin-1-yl)propyl]furan-2-carboxamide
CID 20859479
N-[3-[(3S)-3-methylpiperidin-1-yl]propyl]-5-nitrofuran-2-carboxamide
CID 94119592
5-(2-fluorophenyl)-N-[3-[(3S)-3-methylpiperidin-1-yl]propyl]furan-2-carboxamide
CID 51948414
4-chloro-2-fluoro-N-[3-[(3S)-3-methylpiperidin-1-yl]propyl]benzamide
CID 94119720
5-[(3-methylphenyl)methylsulfonylmethyl]-N-[3-(4-methylpiperidin-1-ium-1-yl)propyl]furan-2-carboxamide
CID 4107780
4-[[(3S)-3-methylpiperidin-1-yl]methyl]-N-[3-(4-methylpiperidin-1-yl)propyl]benzamide
CID 92672834
4-[[(3R)-3-methylpiperidin-1-yl]methyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide
CID 94022373
4-[[(3S)-3-methylpiperidin-1-yl]methyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide
CID 94022375
5-methyl-N-[2-[(3S)-3-methylpiperidin-1-yl]ethyl]furan-2-carboxamide
CID 94115510
N-[3-(3-methylpiperidin-1-yl)propyl]-3-(methylsulfamoyl)benzamide
CID 133231319
5-[(3-chlorophenyl)methyl]-N-[3-(3-methylpiperidin-1-yl)propyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 46374018

Frequently Asked Questions

What is the IUPAC name of 5-[(3-chlorophenyl)methylsulfonylmethyl]-N-[3-(3-methylpiperidin-1-yl)propyl]furan-2-carboxamide?
The IUPAC name of 5-[(3-chlorophenyl)methylsulfonylmethyl]-N-[3-(3-methylpiperidin-1-yl)propyl]furan-2-carboxamide (CID 20968740) is 5-[(3-chlorophenyl)methylsulfonylmethyl]-N-[3-(3-methylpiperidin-1-yl)propyl]furan-2-carboxamide.
What is the SMILES notation for 5-[(3-chlorophenyl)methylsulfonylmethyl]-N-[3-(3-methylpiperidin-1-yl)propyl]furan-2-carboxamide?
The canonical SMILES for 5-[(3-chlorophenyl)methylsulfonylmethyl]-N-[3-(3-methylpiperidin-1-yl)propyl]furan-2-carboxamide is CC1CCCN(CCCNC(=O)c2ccc(CS(=O)(=O)Cc3cccc(Cl)c3)o2)C1.
What is the InChIKey of 5-[(3-chlorophenyl)methylsulfonylmethyl]-N-[3-(3-methylpiperidin-1-yl)propyl]furan-2-carboxamide?
The InChIKey is AJYRDMDTSWPFQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN2O4S/c1-17-5-3-11-25(14-17)12-4-10-24-22(26)21-9-8-20(29-21)16-30(27,28)15-18-6-2-7-19(23)13-18/h2,6-9,13,17H,3-5,10-12,14-16H2,1H3,(H,24,26).
What are the key properties of 5-[(3-chlorophenyl)methylsulfonylmethyl]-N-[3-(3-methylpiperidin-1-yl)propyl]furan-2-carboxamide?
5-[(3-chlorophenyl)methylsulfonylmethyl]-N-[3-(3-methylpiperidin-1-yl)propyl]furan-2-carboxamide has a molecular weight of 453.00 g/mol, XLogP of 3.90, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chlorophenyl)methylsulfonylmethyl]-N-[3-(3-methylpiperidin-1-yl)propyl]furan-2-carboxamide is sourced from PubChem (CID 20968740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).