4-(2-methylpropyl)-N-(1-oxo-3H-2-benzofuran-5-yl)benzenesulfonamide

C18H19NO4S — CID 22432223

IUPAC4-(2-methylpropyl)-N-(1-oxo-3H-2-benzofuran-5-yl)benzenesulfonamide
SMILESCC(C)Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)COC3=O)cc1
InChIInChI=1S/C18H19NO4S/c1-12(2)9-13-3-6-16(7-4-13)24(21,22)19-15-5-8-17-14(10-15)11-23-18(17)20/h3-8,10,12,19H,9,11H2,1-2H3
InChIKeyZHIQTXNXOGJPQQ-UHFFFAOYSA-N
MW345.42 g/mol
LogP3.36
Rot. Bonds5

About 4-(2-methylpropyl)-N-(1-oxo-3H-2-benzofuran-5-yl)benzenesulfonamide

4-(2-methylpropyl)-N-(1-oxo-3H-2-benzofuran-5-yl)benzenesulfonamide (PubChem CID 22432223) has the molecular formula C18H19NO4S and a molecular weight of 345.42 g/mol. Its IUPAC name is 4-(2-methylpropyl)-N-(1-oxo-3H-2-benzofuran-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-(2-methylpropyl)-N-(1-oxo-3H-2-benzofuran-5-yl)benzenesulfonamide
PubChem CID22432223
Molecular FormulaC18H19NO4S
Molecular Weight345.42 g/mol
Exact Mass345.10
IUPAC Name4-(2-methylpropyl)-N-(1-oxo-3H-2-benzofuran-5-yl)benzenesulfonamide
SMILESCC(C)Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)COC3=O)cc1
InChIInChI=1S/C18H19NO4S/c1-12(2)9-13-3-6-16(7-4-13)24(21,22)19-15-5-8-17-14(10-15)11-23-18(17)20/h3-8,10,12,19H,9,11H2,1-2H3
InChIKeyZHIQTXNXOGJPQQ-UHFFFAOYSA-N
XLogP3.36
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

CID 1159052
CID 1159052
CID 2811662
CID 2811662
CID 713179
CID 713179
CID 792726
CID 792726
CID 648497
CID 648497
CID 1243052
CID 1243052
CID 2227042
CID 2227042
CID 2811664
CID 2811664
CID 956298
CID 956298
CID 738096
CID 738096
CID 1251479
CID 1251479
CID 164629227
CID 164629227

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylpropyl)-N-(1-oxo-3H-2-benzofuran-5-yl)benzenesulfonamide?
The IUPAC name of 4-(2-methylpropyl)-N-(1-oxo-3H-2-benzofuran-5-yl)benzenesulfonamide (CID 22432223) is 4-(2-methylpropyl)-N-(1-oxo-3H-2-benzofuran-5-yl)benzenesulfonamide.
What is the SMILES notation for 4-(2-methylpropyl)-N-(1-oxo-3H-2-benzofuran-5-yl)benzenesulfonamide?
The canonical SMILES for 4-(2-methylpropyl)-N-(1-oxo-3H-2-benzofuran-5-yl)benzenesulfonamide is CC(C)Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)COC3=O)cc1.
What is the InChIKey of 4-(2-methylpropyl)-N-(1-oxo-3H-2-benzofuran-5-yl)benzenesulfonamide?
The InChIKey is ZHIQTXNXOGJPQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4S/c1-12(2)9-13-3-6-16(7-4-13)24(21,22)19-15-5-8-17-14(10-15)11-23-18(17)20/h3-8,10,12,19H,9,11H2,1-2H3.
What are the key properties of 4-(2-methylpropyl)-N-(1-oxo-3H-2-benzofuran-5-yl)benzenesulfonamide?
4-(2-methylpropyl)-N-(1-oxo-3H-2-benzofuran-5-yl)benzenesulfonamide has a molecular weight of 345.42 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylpropyl)-N-(1-oxo-3H-2-benzofuran-5-yl)benzenesulfonamide is sourced from PubChem (CID 22432223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).