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

C17H21NO3S — CID 22554431

IUPACN-butyl-5-[(3-methylphenyl)sulfinylmethyl]furan-2-carboxamide
SMILESCCCCNC(=O)c1ccc(CS(=O)c2cccc(C)c2)o1
InChIInChI=1S/C17H21NO3S/c1-3-4-10-18-17(19)16-9-8-14(21-16)12-22(20)15-7-5-6-13(2)11-15/h5-9,11H,3-4,10,12H2,1-2H3,(H,18,19)
InChIKeyGSADGWGQGHAWSY-UHFFFAOYSA-N
MW319.43 g/mol
LogP3.43
Rot. Bonds7

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

N-butyl-5-[(3-methylphenyl)sulfinylmethyl]furan-2-carboxamide (PubChem CID 22554431) has the molecular formula C17H21NO3S and a molecular weight of 319.43 g/mol. Its IUPAC name is N-butyl-5-[(3-methylphenyl)sulfinylmethyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-butyl-5-[(3-methylphenyl)sulfinylmethyl]furan-2-carboxamide
PubChem CID22554431
Molecular FormulaC17H21NO3S
Molecular Weight319.43 g/mol
Exact Mass319.12
IUPAC NameN-butyl-5-[(3-methylphenyl)sulfinylmethyl]furan-2-carboxamide
SMILESCCCCNC(=O)c1ccc(CS(=O)c2cccc(C)c2)o1
InChIInChI=1S/C17H21NO3S/c1-3-4-10-18-17(19)16-9-8-14(21-16)12-22(20)15-7-5-6-13(2)11-15/h5-9,11H,3-4,10,12H2,1-2H3,(H,18,19)
InChIKeyGSADGWGQGHAWSY-UHFFFAOYSA-N
XLogP3.43
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-chlorophenyl)ethyl]-5-[(3-methylphenyl)sulfinylmethyl]furan-2-carboxamide
CID 22554411
N-methyl-5-[(3-methylphenyl)sulfinylmethyl]furan-2-carboxamide
CID 22554432
N-butyl-5-[(3-methylphenyl)methylsulfonylmethyl]furan-2-carboxamide
CID 4107785
5-[[(S)-(3-chlorophenyl)sulfinyl]methyl]-N-[2-(4-ethylpiperazin-1-yl)ethyl]furan-2-carboxamide
CID 92687419
N-butyl-5-[(2,5-dimethylphenoxy)methyl]furan-2-carboxamide
CID 19452808
5-[(4-methylphenyl)methylsulfinylmethyl]-N-propylfuran-2-carboxamide
CID 20899328
N-[(3-bromophenyl)methyl]-5-[(4-methylphenyl)sulfinylmethyl]furan-2-carboxamide
CID 22554736
5-(benzenesulfinylmethyl)-N-[2-(4-chlorophenyl)ethyl]furan-2-carboxamide
CID 20859472
N-(3-methoxypropyl)-5-[(4-methylphenyl)methylsulfinylmethyl]furan-2-carboxamide
CID 20899338
N-butyl-5-(pyrazol-1-ylmethyl)furan-2-carboxamide
CID 19463195
5-[(3-chlorophenyl)sulfinylmethyl]-N-[(4-fluorophenyl)methyl]furan-2-carboxamide
CID 22554499
diethyl-[3-[[5-[(3-methylphenyl)methylsulfonylmethyl]furan-2-carbonyl]amino]propyl]azanium
CID 4107788

Frequently Asked Questions

What is the IUPAC name of N-butyl-5-[(3-methylphenyl)sulfinylmethyl]furan-2-carboxamide?
The IUPAC name of N-butyl-5-[(3-methylphenyl)sulfinylmethyl]furan-2-carboxamide (CID 22554431) is N-butyl-5-[(3-methylphenyl)sulfinylmethyl]furan-2-carboxamide.
What is the SMILES notation for N-butyl-5-[(3-methylphenyl)sulfinylmethyl]furan-2-carboxamide?
The canonical SMILES for N-butyl-5-[(3-methylphenyl)sulfinylmethyl]furan-2-carboxamide is CCCCNC(=O)c1ccc(CS(=O)c2cccc(C)c2)o1.
What is the InChIKey of N-butyl-5-[(3-methylphenyl)sulfinylmethyl]furan-2-carboxamide?
The InChIKey is GSADGWGQGHAWSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3S/c1-3-4-10-18-17(19)16-9-8-14(21-16)12-22(20)15-7-5-6-13(2)11-15/h5-9,11H,3-4,10,12H2,1-2H3,(H,18,19).
What are the key properties of N-butyl-5-[(3-methylphenyl)sulfinylmethyl]furan-2-carboxamide?
N-butyl-5-[(3-methylphenyl)sulfinylmethyl]furan-2-carboxamide has a molecular weight of 319.43 g/mol, XLogP of 3.43, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-5-[(3-methylphenyl)sulfinylmethyl]furan-2-carboxamide is sourced from PubChem (CID 22554431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).