N-butyl-5-[(3-methylphenyl)methylsulfonylmethyl]furan-2-carboxamide

C18H23NO4S — CID 4107785

IUPACN-butyl-5-[(3-methylphenyl)methylsulfonylmethyl]furan-2-carboxamide
SMILESCCCCNC(=O)c1ccc(CS(=O)(=O)Cc2cccc(C)c2)o1
InChIInChI=1S/C18H23NO4S/c1-3-4-10-19-18(20)17-9-8-16(23-17)13-24(21,22)12-15-7-5-6-14(2)11-15/h5-9,11H,3-4,10,12-13H2,1-2H3,(H,19,20)
InChIKeyZDSKFSWPJALJHM-UHFFFAOYSA-N
MW349.45 g/mol
LogP3.23
Rot. Bonds8

About N-butyl-5-[(3-methylphenyl)methylsulfonylmethyl]furan-2-carboxamide

N-butyl-5-[(3-methylphenyl)methylsulfonylmethyl]furan-2-carboxamide (PubChem CID 4107785) has the molecular formula C18H23NO4S and a molecular weight of 349.45 g/mol. Its IUPAC name is N-butyl-5-[(3-methylphenyl)methylsulfonylmethyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-butyl-5-[(3-methylphenyl)methylsulfonylmethyl]furan-2-carboxamide
PubChem CID4107785
Molecular FormulaC18H23NO4S
Molecular Weight349.45 g/mol
Exact Mass349.13
IUPAC NameN-butyl-5-[(3-methylphenyl)methylsulfonylmethyl]furan-2-carboxamide
SMILESCCCCNC(=O)c1ccc(CS(=O)(=O)Cc2cccc(C)c2)o1
InChIInChI=1S/C18H23NO4S/c1-3-4-10-19-18(20)17-9-8-16(23-17)13-24(21,22)12-15-7-5-6-14(2)11-15/h5-9,11H,3-4,10,12-13H2,1-2H3,(H,19,20)
InChIKeyZDSKFSWPJALJHM-UHFFFAOYSA-N
XLogP3.23
TPSA76.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.45
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

diethyl-[3-[[5-[(3-methylphenyl)methylsulfonylmethyl]furan-2-carbonyl]amino]propyl]azanium
CID 4107788
N-(3-ethoxypropyl)-5-[(3-methylphenyl)methylsulfonylmethyl]furan-2-carboxamide
CID 3241769
N-[2-(diethylamino)ethyl]-5-[(3-methylphenyl)methylsulfonylmethyl]furan-2-carboxamide
CID 4107619
5-[(3-methylphenyl)methylsulfonylmethyl]-N-[3-(4-methylpiperidin-1-ium-1-yl)propyl]furan-2-carboxamide
CID 4107780
N-butyl-5-[(3-methylphenyl)sulfinylmethyl]furan-2-carboxamide
CID 22554431
N-butyl-2-[(3-methylphenyl)methylsulfonyl]acetamide
CID 86923016
5-[(3-chlorophenyl)methylsulfonylmethyl]-N-[3-[cyclohexyl(methyl)amino]propyl]furan-2-carboxamide
CID 20968743
N-butyl-5-[(2,5-dimethylphenoxy)methyl]furan-2-carboxamide
CID 19452808
5-[(3-chlorophenyl)methylsulfonylmethyl]-N-[3-(3-methylpiperidin-1-yl)propyl]furan-2-carboxamide
CID 20968740
5-[[(3-methylphenyl)methyl-propan-2-ylamino]methyl]-N-(3-morpholin-4-ylpropyl)furan-2-carboxamide
CID 3273528
N-butyl-N'-[(3-methylphenyl)methyl]oxamide
CID 108983947
5-[(4-chlorophenyl)methylsulfonylmethyl]-N-(2-methoxyethyl)furan-2-carboxamide
CID 4084510

Frequently Asked Questions

What is the IUPAC name of N-butyl-5-[(3-methylphenyl)methylsulfonylmethyl]furan-2-carboxamide?
The IUPAC name of N-butyl-5-[(3-methylphenyl)methylsulfonylmethyl]furan-2-carboxamide (CID 4107785) is N-butyl-5-[(3-methylphenyl)methylsulfonylmethyl]furan-2-carboxamide.
What is the SMILES notation for N-butyl-5-[(3-methylphenyl)methylsulfonylmethyl]furan-2-carboxamide?
The canonical SMILES for N-butyl-5-[(3-methylphenyl)methylsulfonylmethyl]furan-2-carboxamide is CCCCNC(=O)c1ccc(CS(=O)(=O)Cc2cccc(C)c2)o1.
What is the InChIKey of N-butyl-5-[(3-methylphenyl)methylsulfonylmethyl]furan-2-carboxamide?
The InChIKey is ZDSKFSWPJALJHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO4S/c1-3-4-10-19-18(20)17-9-8-16(23-17)13-24(21,22)12-15-7-5-6-14(2)11-15/h5-9,11H,3-4,10,12-13H2,1-2H3,(H,19,20).
What are the key properties of N-butyl-5-[(3-methylphenyl)methylsulfonylmethyl]furan-2-carboxamide?
N-butyl-5-[(3-methylphenyl)methylsulfonylmethyl]furan-2-carboxamide has a molecular weight of 349.45 g/mol, XLogP of 3.23, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-5-[(3-methylphenyl)methylsulfonylmethyl]furan-2-carboxamide is sourced from PubChem (CID 4107785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).