3,3-dimethyl-N-propan-2-ylsulfonyl-2H-1-benzofuran-7-carboxamide

C14H19NO4S — CID 136537953

IUPAC3,3-dimethyl-N-propan-2-ylsulfonyl-2H-1-benzofuran-7-carboxamide
SMILESCC(C)S(=O)(=O)NC(=O)c1cccc2c1OCC2(C)C
InChIInChI=1S/C14H19NO4S/c1-9(2)20(17,18)15-13(16)10-6-5-7-11-12(10)19-8-14(11,3)4/h5-7,9H,8H2,1-4H3,(H,15,16)
InChIKeyOZKNVDKYNZTHGV-UHFFFAOYSA-N
MW297.38 g/mol
LogP1.82
Rot. Bonds3

About 3,3-dimethyl-N-propan-2-ylsulfonyl-2H-1-benzofuran-7-carboxamide

3,3-dimethyl-N-propan-2-ylsulfonyl-2H-1-benzofuran-7-carboxamide (PubChem CID 136537953) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is 3,3-dimethyl-N-propan-2-ylsulfonyl-2H-1-benzofuran-7-carboxamide.

Molecular Properties

Compound Name3,3-dimethyl-N-propan-2-ylsulfonyl-2H-1-benzofuran-7-carboxamide
PubChem CID136537953
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC Name3,3-dimethyl-N-propan-2-ylsulfonyl-2H-1-benzofuran-7-carboxamide
SMILESCC(C)S(=O)(=O)NC(=O)c1cccc2c1OCC2(C)C
InChIInChI=1S/C14H19NO4S/c1-9(2)20(17,18)15-13(16)10-6-5-7-11-12(10)19-8-14(11,3)4/h5-7,9H,8H2,1-4H3,(H,15,16)
InChIKeyOZKNVDKYNZTHGV-UHFFFAOYSA-N
XLogP1.82
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-N-propan-2-ylsulfonyl-2H-1-benzofuran-7-carboxamide?
The IUPAC name of 3,3-dimethyl-N-propan-2-ylsulfonyl-2H-1-benzofuran-7-carboxamide (CID 136537953) is 3,3-dimethyl-N-propan-2-ylsulfonyl-2H-1-benzofuran-7-carboxamide.
What is the SMILES notation for 3,3-dimethyl-N-propan-2-ylsulfonyl-2H-1-benzofuran-7-carboxamide?
The canonical SMILES for 3,3-dimethyl-N-propan-2-ylsulfonyl-2H-1-benzofuran-7-carboxamide is CC(C)S(=O)(=O)NC(=O)c1cccc2c1OCC2(C)C.
What is the InChIKey of 3,3-dimethyl-N-propan-2-ylsulfonyl-2H-1-benzofuran-7-carboxamide?
The InChIKey is OZKNVDKYNZTHGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4S/c1-9(2)20(17,18)15-13(16)10-6-5-7-11-12(10)19-8-14(11,3)4/h5-7,9H,8H2,1-4H3,(H,15,16).
What are the key properties of 3,3-dimethyl-N-propan-2-ylsulfonyl-2H-1-benzofuran-7-carboxamide?
3,3-dimethyl-N-propan-2-ylsulfonyl-2H-1-benzofuran-7-carboxamide has a molecular weight of 297.38 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-N-propan-2-ylsulfonyl-2H-1-benzofuran-7-carboxamide is sourced from PubChem (CID 136537953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).