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

C18H19NO4S — CID 2227042

IUPAC4-tert-butyl-N-(1-oxo-3H-2-benzofuran-5-yl)benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2ccc3c(c2)COC3=O)cc1
InChIInChI=1S/C18H19NO4S/c1-18(2,3)13-4-7-15(8-5-13)24(21,22)19-14-6-9-16-12(10-14)11-23-17(16)20/h4-10,19H,11H2,1-3H3
InChIKeyOOMPWWOUDRWLBR-UHFFFAOYSA-N
MW345.42 g/mol
LogP3.46
Rot. Bonds3

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

4-tert-butyl-N-(1-oxo-3H-2-benzofuran-5-yl)benzenesulfonamide (PubChem CID 2227042) has the molecular formula C18H19NO4S and a molecular weight of 345.42 g/mol. Its IUPAC name is 4-tert-butyl-N-(1-oxo-3H-2-benzofuran-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-(1-oxo-3H-2-benzofuran-5-yl)benzenesulfonamide
PubChem CID2227042
Molecular FormulaC18H19NO4S
Molecular Weight345.42 g/mol
Exact Mass345.10
IUPAC Name4-tert-butyl-N-(1-oxo-3H-2-benzofuran-5-yl)benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2ccc3c(c2)COC3=O)cc1
InChIInChI=1S/C18H19NO4S/c1-18(2,3)13-4-7-15(8-5-13)24(21,22)19-14-6-9-16-12(10-14)11-23-17(16)20/h4-10,19H,11H2,1-3H3
InChIKeyOOMPWWOUDRWLBR-UHFFFAOYSA-N
XLogP3.46
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl 3-(4-methylbenzenesulfonamido)benzoate
CID 1159052
N-(3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-(trifluoromethyl)benzenesulfonamide
CID 2811662
4-(Toluene-4-sulfonylamino)-benzoic acid methyl ester
CID 792726
1-(Toluene-4-sulfonyl)-piperidine-4-carboxylic acid (1-oxo-1,3-dihydro-isobenzofuran-5-yl)-amide
CID 648497
2-cyano-N-(3-oxo-1,3-dihydro-2-benzofuran-5-yl)benzenesulfonamide
CID 2811664
Methyl 2-Methyl-3-(4-methylphenylsulfonamido)benzoate
CID 956298
N-(3-oxo-1,3-dihydro-2-benzofuran-5-yl)methanesulfonamide
CID 738096
4-fluoro-3-methyl-N-(1-oxo-1,3-dihydro-2-benzofuran-5-yl)benzenesulfonamide
CID 1251479
4-methyl-N-[3-(1-oxo-4-prop-2-enylisochromen-3-yl)phenyl]benzenesulfonamide
CID 164629227
Methyl 3-{[4-(ethoxycarbonyl)phenyl]sulfamoyl}benzoate
CID 632437
N-(4-{[(3-oxo-1,3-dihydro-2-benzofuran-5-yl)amino]sulfonyl}phenyl)acetamide
CID 1204991
2-(Diethylamino)ethyl 4-{[(4-tert-butylphenyl)sulfonyl]amino}benzoate
CID 1732015

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-(1-oxo-3H-2-benzofuran-5-yl)benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-(1-oxo-3H-2-benzofuran-5-yl)benzenesulfonamide (CID 2227042) is 4-tert-butyl-N-(1-oxo-3H-2-benzofuran-5-yl)benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-(1-oxo-3H-2-benzofuran-5-yl)benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-(1-oxo-3H-2-benzofuran-5-yl)benzenesulfonamide is CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc3c(c2)COC3=O)cc1.
What is the InChIKey of 4-tert-butyl-N-(1-oxo-3H-2-benzofuran-5-yl)benzenesulfonamide?
The InChIKey is OOMPWWOUDRWLBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4S/c1-18(2,3)13-4-7-15(8-5-13)24(21,22)19-14-6-9-16-12(10-14)11-23-17(16)20/h4-10,19H,11H2,1-3H3.
What are the key properties of 4-tert-butyl-N-(1-oxo-3H-2-benzofuran-5-yl)benzenesulfonamide?
4-tert-butyl-N-(1-oxo-3H-2-benzofuran-5-yl)benzenesulfonamide has a molecular weight of 345.42 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-(1-oxo-3H-2-benzofuran-5-yl)benzenesulfonamide is sourced from PubChem (CID 2227042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).