N-[4-[acetyl(methyl)amino]phenyl]-5-hex-1-ynyl-N-methylsulfonylfuran-2-carboxamide

C21H24N2O5S — CID 3857346

IUPACN-[4-[acetyl(methyl)amino]phenyl]-5-hex-1-ynyl-N-methylsulfonylfuran-2-carboxamide
SMILESCCCCC#Cc1ccc(C(=O)N(c2ccc(N(C)C(C)=O)cc2)S(C)(=O)=O)o1
InChIInChI=1S/C21H24N2O5S/c1-5-6-7-8-9-19-14-15-20(28-19)21(25)23(29(4,26)27)18-12-10-17(11-13-18)22(3)16(2)24/h10-15H,5-7H2,1-4H3
InChIKeyNZQXISCMZGPURX-UHFFFAOYSA-N
MW416.50 g/mol
LogP3.41
Rot. Bonds6

About N-[4-[acetyl(methyl)amino]phenyl]-5-hex-1-ynyl-N-methylsulfonylfuran-2-carboxamide

N-[4-[acetyl(methyl)amino]phenyl]-5-hex-1-ynyl-N-methylsulfonylfuran-2-carboxamide (PubChem CID 3857346) has the molecular formula C21H24N2O5S and a molecular weight of 416.50 g/mol. Its IUPAC name is N-[4-[acetyl(methyl)amino]phenyl]-5-hex-1-ynyl-N-methylsulfonylfuran-2-carboxamide.

Molecular Properties

Compound NameN-[4-[acetyl(methyl)amino]phenyl]-5-hex-1-ynyl-N-methylsulfonylfuran-2-carboxamide
PubChem CID3857346
Molecular FormulaC21H24N2O5S
Molecular Weight416.50 g/mol
Exact Mass416.14
IUPAC NameN-[4-[acetyl(methyl)amino]phenyl]-5-hex-1-ynyl-N-methylsulfonylfuran-2-carboxamide
SMILESCCCCC#Cc1ccc(C(=O)N(c2ccc(N(C)C(C)=O)cc2)S(C)(=O)=O)o1
InChIInChI=1S/C21H24N2O5S/c1-5-6-7-8-9-19-14-15-20(28-19)21(25)23(29(4,26)27)18-12-10-17(11-13-18)22(3)16(2)24/h10-15H,5-7H2,1-4H3
InChIKeyNZQXISCMZGPURX-UHFFFAOYSA-N
XLogP3.41
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[acetyl(methyl)amino]phenyl]-5-hex-1-ynyl-N-methylsulfonylfuran-2-carboxamide?
The IUPAC name of N-[4-[acetyl(methyl)amino]phenyl]-5-hex-1-ynyl-N-methylsulfonylfuran-2-carboxamide (CID 3857346) is N-[4-[acetyl(methyl)amino]phenyl]-5-hex-1-ynyl-N-methylsulfonylfuran-2-carboxamide.
What is the SMILES notation for N-[4-[acetyl(methyl)amino]phenyl]-5-hex-1-ynyl-N-methylsulfonylfuran-2-carboxamide?
The canonical SMILES for N-[4-[acetyl(methyl)amino]phenyl]-5-hex-1-ynyl-N-methylsulfonylfuran-2-carboxamide is CCCCC#Cc1ccc(C(=O)N(c2ccc(N(C)C(C)=O)cc2)S(C)(=O)=O)o1.
What is the InChIKey of N-[4-[acetyl(methyl)amino]phenyl]-5-hex-1-ynyl-N-methylsulfonylfuran-2-carboxamide?
The InChIKey is NZQXISCMZGPURX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5S/c1-5-6-7-8-9-19-14-15-20(28-19)21(25)23(29(4,26)27)18-12-10-17(11-13-18)22(3)16(2)24/h10-15H,5-7H2,1-4H3.
What are the key properties of N-[4-[acetyl(methyl)amino]phenyl]-5-hex-1-ynyl-N-methylsulfonylfuran-2-carboxamide?
N-[4-[acetyl(methyl)amino]phenyl]-5-hex-1-ynyl-N-methylsulfonylfuran-2-carboxamide has a molecular weight of 416.50 g/mol, XLogP of 3.41, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[acetyl(methyl)amino]phenyl]-5-hex-1-ynyl-N-methylsulfonylfuran-2-carboxamide is sourced from PubChem (CID 3857346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).