3-methyl-N-(2,2,4-trimethyl-3H-1-benzofuran-7-yl)benzenesulfonamide

C18H21NO3S — CID 5134374

IUPAC3-methyl-N-(2,2,4-trimethyl-3H-1-benzofuran-7-yl)benzenesulfonamide
SMILESCc1cccc(S(=O)(=O)Nc2ccc(C)c3c2OC(C)(C)C3)c1
InChIInChI=1S/C18H21NO3S/c1-12-6-5-7-14(10-12)23(20,21)19-16-9-8-13(2)15-11-18(3,4)22-17(15)16/h5-10,19H,11H2,1-4H3
InChIKeyUJIQPZJUMZYWBJ-UHFFFAOYSA-N
MW331.44 g/mol
LogP3.82
Rot. Bonds3

About 3-methyl-N-(2,2,4-trimethyl-3H-1-benzofuran-7-yl)benzenesulfonamide

3-methyl-N-(2,2,4-trimethyl-3H-1-benzofuran-7-yl)benzenesulfonamide (PubChem CID 5134374) has the molecular formula C18H21NO3S and a molecular weight of 331.44 g/mol. Its IUPAC name is 3-methyl-N-(2,2,4-trimethyl-3H-1-benzofuran-7-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-methyl-N-(2,2,4-trimethyl-3H-1-benzofuran-7-yl)benzenesulfonamide
PubChem CID5134374
Molecular FormulaC18H21NO3S
Molecular Weight331.44 g/mol
Exact Mass331.12
IUPAC Name3-methyl-N-(2,2,4-trimethyl-3H-1-benzofuran-7-yl)benzenesulfonamide
SMILESCc1cccc(S(=O)(=O)Nc2ccc(C)c3c2OC(C)(C)C3)c1
InChIInChI=1S/C18H21NO3S/c1-12-6-5-7-14(10-12)23(20,21)19-16-9-8-13(2)15-11-18(3,4)22-17(15)16/h5-10,19H,11H2,1-4H3
InChIKeyUJIQPZJUMZYWBJ-UHFFFAOYSA-N
XLogP3.82
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-(2,2,4-trimethyl-3H-1-benzofuran-7-yl)benzenesulfonamide?
The IUPAC name of 3-methyl-N-(2,2,4-trimethyl-3H-1-benzofuran-7-yl)benzenesulfonamide (CID 5134374) is 3-methyl-N-(2,2,4-trimethyl-3H-1-benzofuran-7-yl)benzenesulfonamide.
What is the SMILES notation for 3-methyl-N-(2,2,4-trimethyl-3H-1-benzofuran-7-yl)benzenesulfonamide?
The canonical SMILES for 3-methyl-N-(2,2,4-trimethyl-3H-1-benzofuran-7-yl)benzenesulfonamide is Cc1cccc(S(=O)(=O)Nc2ccc(C)c3c2OC(C)(C)C3)c1.
What is the InChIKey of 3-methyl-N-(2,2,4-trimethyl-3H-1-benzofuran-7-yl)benzenesulfonamide?
The InChIKey is UJIQPZJUMZYWBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3S/c1-12-6-5-7-14(10-12)23(20,21)19-16-9-8-13(2)15-11-18(3,4)22-17(15)16/h5-10,19H,11H2,1-4H3.
What are the key properties of 3-methyl-N-(2,2,4-trimethyl-3H-1-benzofuran-7-yl)benzenesulfonamide?
3-methyl-N-(2,2,4-trimethyl-3H-1-benzofuran-7-yl)benzenesulfonamide has a molecular weight of 331.44 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(2,2,4-trimethyl-3H-1-benzofuran-7-yl)benzenesulfonamide is sourced from PubChem (CID 5134374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).