N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-4-methylbenzenesulfonamide

C18H17NO4S — CID 789221

IUPACN-(3-acetyl-2-methyl-1-benzofuran-5-yl)-4-methylbenzenesulfonamide
SMILESCC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3ccc(C)cc3)cc12
InChIInChI=1S/C18H17NO4S/c1-11-4-7-15(8-5-11)24(21,22)19-14-6-9-17-16(10-14)18(12(2)20)13(3)23-17/h4-10,19H,1-3H3
InChIKeyXTGHECOZHKZAMJ-UHFFFAOYSA-N
MW343.40 g/mol
LogP4.05
Rot. Bonds4

About N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-4-methylbenzenesulfonamide

N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-4-methylbenzenesulfonamide (PubChem CID 789221) has the molecular formula C18H17NO4S and a molecular weight of 343.40 g/mol. Its IUPAC name is N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(3-acetyl-2-methyl-1-benzofuran-5-yl)-4-methylbenzenesulfonamide
PubChem CID789221
Molecular FormulaC18H17NO4S
Molecular Weight343.40 g/mol
Exact Mass343.09
IUPAC NameN-(3-acetyl-2-methyl-1-benzofuran-5-yl)-4-methylbenzenesulfonamide
SMILESCC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3ccc(C)cc3)cc12
InChIInChI=1S/C18H17NO4S/c1-11-4-7-15(8-5-11)24(21,22)19-14-6-9-17-16(10-14)18(12(2)20)13(3)23-17/h4-10,19H,1-3H3
InChIKeyXTGHECOZHKZAMJ-UHFFFAOYSA-N
XLogP4.05
TPSA76.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-4-methylbenzenesulfonamide?
The IUPAC name of N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-4-methylbenzenesulfonamide (CID 789221) is N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-4-methylbenzenesulfonamide.
What is the SMILES notation for N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-4-methylbenzenesulfonamide?
The canonical SMILES for N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-4-methylbenzenesulfonamide is CC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3ccc(C)cc3)cc12.
What is the InChIKey of N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-4-methylbenzenesulfonamide?
The InChIKey is XTGHECOZHKZAMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO4S/c1-11-4-7-15(8-5-11)24(21,22)19-14-6-9-17-16(10-14)18(12(2)20)13(3)23-17/h4-10,19H,1-3H3.
What are the key properties of N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-4-methylbenzenesulfonamide?
N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-4-methylbenzenesulfonamide has a molecular weight of 343.40 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 789221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).