5-[(3-methylphenyl)methylsulfonylmethyl]-N-[3-(4-methylpiperidin-1-ium-1-yl)propyl]furan-2-carboxamide

C23H33N2O4S+ — CID 4107780

IUPAC5-[(3-methylphenyl)methylsulfonylmethyl]-N-[3-(4-methylpiperidin-1-ium-1-yl)propyl]furan-2-carboxamide
SMILESCc1cccc(CS(=O)(=O)Cc2ccc(C(=O)NCCC[NH+]3CCC(C)CC3)o2)c1
InChIInChI=1S/C23H32N2O4S/c1-18-9-13-25(14-10-18)12-4-11-24-23(26)22-8-7-21(29-22)17-30(27,28)16-20-6-3-5-19(2)15-20/h3,5-8,15,18H,4,9-14,16-17H2,1-2H3,(H,24,26)/p+1
InChIKeyCRPYDWPGPXPHJN-UHFFFAOYSA-O
MW433.59 g/mol
LogP2.14
Rot. Bonds9

About 5-[(3-methylphenyl)methylsulfonylmethyl]-N-[3-(4-methylpiperidin-1-ium-1-yl)propyl]furan-2-carboxamide

5-[(3-methylphenyl)methylsulfonylmethyl]-N-[3-(4-methylpiperidin-1-ium-1-yl)propyl]furan-2-carboxamide (PubChem CID 4107780) has the molecular formula C23H33N2O4S+ and a molecular weight of 433.59 g/mol. Its IUPAC name is 5-[(3-methylphenyl)methylsulfonylmethyl]-N-[3-(4-methylpiperidin-1-ium-1-yl)propyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-[(3-methylphenyl)methylsulfonylmethyl]-N-[3-(4-methylpiperidin-1-ium-1-yl)propyl]furan-2-carboxamide
PubChem CID4107780
Molecular FormulaC23H33N2O4S+
Molecular Weight433.59 g/mol
Exact Mass433.22
IUPAC Name5-[(3-methylphenyl)methylsulfonylmethyl]-N-[3-(4-methylpiperidin-1-ium-1-yl)propyl]furan-2-carboxamide
SMILESCc1cccc(CS(=O)(=O)Cc2ccc(C(=O)NCCC[NH+]3CCC(C)CC3)o2)c1
InChIInChI=1S/C23H32N2O4S/c1-18-9-13-25(14-10-18)12-4-11-24-23(26)22-8-7-21(29-22)17-30(27,28)16-20-6-3-5-19(2)15-20/h3,5-8,15,18H,4,9-14,16-17H2,1-2H3,(H,24,26)/p+1
InChIKeyCRPYDWPGPXPHJN-UHFFFAOYSA-O
XLogP2.14
TPSA80.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.59
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-5-[(3-methylphenyl)methylsulfonylmethyl]furan-2-carboxamide
CID 4107785
N-(3-ethoxypropyl)-5-[(3-methylphenyl)methylsulfonylmethyl]furan-2-carboxamide
CID 3241769
diethyl-[3-[[5-[(3-methylphenyl)methylsulfonylmethyl]furan-2-carbonyl]amino]propyl]azanium
CID 4107788
N-[2-(diethylamino)ethyl]-5-[(3-methylphenyl)methylsulfonylmethyl]furan-2-carboxamide
CID 4107619
5-[(3-chlorophenyl)methylsulfonylmethyl]-N-[3-(3-methylpiperidin-1-yl)propyl]furan-2-carboxamide
CID 20968740
5-[(3-chlorophenyl)methylsulfonylmethyl]-N-[3-[cyclohexyl(methyl)amino]propyl]furan-2-carboxamide
CID 20968743
N-butyl-5-[(3-methylphenyl)sulfinylmethyl]furan-2-carboxamide
CID 22554431
5-[[(3-methylphenyl)methyl-propan-2-ylamino]methyl]-N-(3-morpholin-4-ylpropyl)furan-2-carboxamide
CID 3273528
4-benzyl-N-[3-(4-methylpiperidin-1-ium-1-yl)propyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 7437560
5-methyl-N-(3-morpholin-4-ium-4-ylpropyl)furan-2-carboxamide
CID 7028281
5-[[cyclohexyl-[(3-methylphenyl)methyl]amino]methyl]-N-[2-(dimethylamino)ethyl]furan-2-carboxamide
CID 5203089
5-bromo-N-[3-(4-methylpiperidin-1-yl)propyl]furan-2-carboxamide
CID 35416141

Frequently Asked Questions

What is the IUPAC name of 5-[(3-methylphenyl)methylsulfonylmethyl]-N-[3-(4-methylpiperidin-1-ium-1-yl)propyl]furan-2-carboxamide?
The IUPAC name of 5-[(3-methylphenyl)methylsulfonylmethyl]-N-[3-(4-methylpiperidin-1-ium-1-yl)propyl]furan-2-carboxamide (CID 4107780) is 5-[(3-methylphenyl)methylsulfonylmethyl]-N-[3-(4-methylpiperidin-1-ium-1-yl)propyl]furan-2-carboxamide.
What is the SMILES notation for 5-[(3-methylphenyl)methylsulfonylmethyl]-N-[3-(4-methylpiperidin-1-ium-1-yl)propyl]furan-2-carboxamide?
The canonical SMILES for 5-[(3-methylphenyl)methylsulfonylmethyl]-N-[3-(4-methylpiperidin-1-ium-1-yl)propyl]furan-2-carboxamide is Cc1cccc(CS(=O)(=O)Cc2ccc(C(=O)NCCC[NH+]3CCC(C)CC3)o2)c1.
What is the InChIKey of 5-[(3-methylphenyl)methylsulfonylmethyl]-N-[3-(4-methylpiperidin-1-ium-1-yl)propyl]furan-2-carboxamide?
The InChIKey is CRPYDWPGPXPHJN-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H32N2O4S/c1-18-9-13-25(14-10-18)12-4-11-24-23(26)22-8-7-21(29-22)17-30(27,28)16-20-6-3-5-19(2)15-20/h3,5-8,15,18H,4,9-14,16-17H2,1-2H3,(H,24,26)/p+1.
What are the key properties of 5-[(3-methylphenyl)methylsulfonylmethyl]-N-[3-(4-methylpiperidin-1-ium-1-yl)propyl]furan-2-carboxamide?
5-[(3-methylphenyl)methylsulfonylmethyl]-N-[3-(4-methylpiperidin-1-ium-1-yl)propyl]furan-2-carboxamide has a molecular weight of 433.59 g/mol, XLogP of 2.14, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-methylphenyl)methylsulfonylmethyl]-N-[3-(4-methylpiperidin-1-ium-1-yl)propyl]furan-2-carboxamide is sourced from PubChem (CID 4107780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).