2-[4-(1-benzofuran-5-yl)-2,6-di(propan-2-yl)phenyl]-N-[4-[(dimethylamino)methyl]phenyl]sulfonylacetamide

C31H36N2O4S — CID 138579485

IUPAC2-[4-(1-benzofuran-5-yl)-2,6-di(propan-2-yl)phenyl]-N-[4-[(dimethylamino)methyl]phenyl]sulfonylacetamide
SMILESCC(C)c1cc(-c2ccc3occc3c2)cc(C(C)C)c1CC(=O)NS(=O)(=O)c1ccc(CN(C)C)cc1
InChIInChI=1S/C31H36N2O4S/c1-20(2)27-16-25(23-9-12-30-24(15-23)13-14-37-30)17-28(21(3)4)29(27)18-31(34)32-38(35,36)26-10-7-22(8-11-26)19-33(5)6/h7-17,20-21H,18-19H2,1-6H3,(H,32,34)
InChIKeyCKFKYOQIRUYINN-UHFFFAOYSA-N
MW532.71 g/mol
LogP6.46
Rot. Bonds9

About 2-[4-(1-benzofuran-5-yl)-2,6-di(propan-2-yl)phenyl]-N-[4-[(dimethylamino)methyl]phenyl]sulfonylacetamide

2-[4-(1-benzofuran-5-yl)-2,6-di(propan-2-yl)phenyl]-N-[4-[(dimethylamino)methyl]phenyl]sulfonylacetamide (PubChem CID 138579485) has the molecular formula C31H36N2O4S and a molecular weight of 532.71 g/mol. Its IUPAC name is 2-[4-(1-benzofuran-5-yl)-2,6-di(propan-2-yl)phenyl]-N-[4-[(dimethylamino)methyl]phenyl]sulfonylacetamide.

Molecular Properties

Compound Name2-[4-(1-benzofuran-5-yl)-2,6-di(propan-2-yl)phenyl]-N-[4-[(dimethylamino)methyl]phenyl]sulfonylacetamide
PubChem CID138579485
Molecular FormulaC31H36N2O4S
Molecular Weight532.71 g/mol
Exact Mass532.24
IUPAC Name2-[4-(1-benzofuran-5-yl)-2,6-di(propan-2-yl)phenyl]-N-[4-[(dimethylamino)methyl]phenyl]sulfonylacetamide
SMILESCC(C)c1cc(-c2ccc3occc3c2)cc(C(C)C)c1CC(=O)NS(=O)(=O)c1ccc(CN(C)C)cc1
InChIInChI=1S/C31H36N2O4S/c1-20(2)27-16-25(23-9-12-30-24(15-23)13-14-37-30)17-28(21(3)4)29(27)18-31(34)32-38(35,36)26-10-7-22(8-11-26)19-33(5)6/h7-17,20-21H,18-19H2,1-6H3,(H,32,34)
InChIKeyCKFKYOQIRUYINN-UHFFFAOYSA-N
XLogP6.46
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.71
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-benzofuran-5-yl)-2,6-di(propan-2-yl)phenyl]-N-[4-[(dimethylamino)methyl]phenyl]sulfonylacetamide?
The IUPAC name of 2-[4-(1-benzofuran-5-yl)-2,6-di(propan-2-yl)phenyl]-N-[4-[(dimethylamino)methyl]phenyl]sulfonylacetamide (CID 138579485) is 2-[4-(1-benzofuran-5-yl)-2,6-di(propan-2-yl)phenyl]-N-[4-[(dimethylamino)methyl]phenyl]sulfonylacetamide.
What is the SMILES notation for 2-[4-(1-benzofuran-5-yl)-2,6-di(propan-2-yl)phenyl]-N-[4-[(dimethylamino)methyl]phenyl]sulfonylacetamide?
The canonical SMILES for 2-[4-(1-benzofuran-5-yl)-2,6-di(propan-2-yl)phenyl]-N-[4-[(dimethylamino)methyl]phenyl]sulfonylacetamide is CC(C)c1cc(-c2ccc3occc3c2)cc(C(C)C)c1CC(=O)NS(=O)(=O)c1ccc(CN(C)C)cc1.
What is the InChIKey of 2-[4-(1-benzofuran-5-yl)-2,6-di(propan-2-yl)phenyl]-N-[4-[(dimethylamino)methyl]phenyl]sulfonylacetamide?
The InChIKey is CKFKYOQIRUYINN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N2O4S/c1-20(2)27-16-25(23-9-12-30-24(15-23)13-14-37-30)17-28(21(3)4)29(27)18-31(34)32-38(35,36)26-10-7-22(8-11-26)19-33(5)6/h7-17,20-21H,18-19H2,1-6H3,(H,32,34).
What are the key properties of 2-[4-(1-benzofuran-5-yl)-2,6-di(propan-2-yl)phenyl]-N-[4-[(dimethylamino)methyl]phenyl]sulfonylacetamide?
2-[4-(1-benzofuran-5-yl)-2,6-di(propan-2-yl)phenyl]-N-[4-[(dimethylamino)methyl]phenyl]sulfonylacetamide has a molecular weight of 532.71 g/mol, XLogP of 6.46, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-benzofuran-5-yl)-2,6-di(propan-2-yl)phenyl]-N-[4-[(dimethylamino)methyl]phenyl]sulfonylacetamide is sourced from PubChem (CID 138579485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).