N-[(5-formylfuran-2-yl)methyl]-4-methylbenzenesulfonamide

C13H13NO4S — CID 974549

IUPACN-[(5-formylfuran-2-yl)methyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCc2ccc(C=O)o2)cc1
InChIInChI=1S/C13H13NO4S/c1-10-2-6-13(7-3-10)19(16,17)14-8-11-4-5-12(9-15)18-11/h2-7,9,14H,8H2,1H3
InChIKeyVFKLNNNTDQGBDC-UHFFFAOYSA-N
MW279.32 g/mol
LogP1.88
Rot. Bonds5

About N-[(5-formylfuran-2-yl)methyl]-4-methylbenzenesulfonamide

N-[(5-formylfuran-2-yl)methyl]-4-methylbenzenesulfonamide (PubChem CID 974549) has the molecular formula C13H13NO4S and a molecular weight of 279.32 g/mol. Its IUPAC name is N-[(5-formylfuran-2-yl)methyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(5-formylfuran-2-yl)methyl]-4-methylbenzenesulfonamide
PubChem CID974549
Molecular FormulaC13H13NO4S
Molecular Weight279.32 g/mol
Exact Mass279.06
IUPAC NameN-[(5-formylfuran-2-yl)methyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCc2ccc(C=O)o2)cc1
InChIInChI=1S/C13H13NO4S/c1-10-2-6-13(7-3-10)19(16,17)14-8-11-4-5-12(9-15)18-11/h2-7,9,14H,8H2,1H3
InChIKeyVFKLNNNTDQGBDC-UHFFFAOYSA-N
XLogP1.88
TPSA76.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(5-formylfuran-2-yl)methyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(5-formylfuran-2-yl)methyl]-4-methylbenzenesulfonamide (CID 974549) is N-[(5-formylfuran-2-yl)methyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(5-formylfuran-2-yl)methyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(5-formylfuran-2-yl)methyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCc2ccc(C=O)o2)cc1.
What is the InChIKey of N-[(5-formylfuran-2-yl)methyl]-4-methylbenzenesulfonamide?
The InChIKey is VFKLNNNTDQGBDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4S/c1-10-2-6-13(7-3-10)19(16,17)14-8-11-4-5-12(9-15)18-11/h2-7,9,14H,8H2,1H3.
What are the key properties of N-[(5-formylfuran-2-yl)methyl]-4-methylbenzenesulfonamide?
N-[(5-formylfuran-2-yl)methyl]-4-methylbenzenesulfonamide has a molecular weight of 279.32 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-formylfuran-2-yl)methyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 974549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).