2-[2,6-di(propan-2-yl)phenyl]-N-[(4-hydroxy-5,5-dimethyl-6,7-dihydro-4H-1-benzofuran-2-yl)sulfonyl]acetamide

C24H33NO5S — CID 155577702

IUPAC2-[2,6-di(propan-2-yl)phenyl]-N-[(4-hydroxy-5,5-dimethyl-6,7-dihydro-4H-1-benzofuran-2-yl)sulfonyl]acetamide
SMILESCC(C)c1cccc(C(C)C)c1CC(=O)NS(=O)(=O)c1cc2c(o1)CCC(C)(C)C2O
InChIInChI=1S/C24H33NO5S/c1-14(2)16-8-7-9-17(15(3)4)18(16)12-21(26)25-31(28,29)22-13-19-20(30-22)10-11-24(5,6)23(19)27/h7-9,13-15,23,27H,10-12H2,1-6H3,(H,25,26)
InChIKeyFFMHHDNWMTUQQU-UHFFFAOYSA-N
MW447.60 g/mol
LogP4.58
Rot. Bonds6

About 2-[2,6-di(propan-2-yl)phenyl]-N-[(4-hydroxy-5,5-dimethyl-6,7-dihydro-4H-1-benzofuran-2-yl)sulfonyl]acetamide

2-[2,6-di(propan-2-yl)phenyl]-N-[(4-hydroxy-5,5-dimethyl-6,7-dihydro-4H-1-benzofuran-2-yl)sulfonyl]acetamide (PubChem CID 155577702) has the molecular formula C24H33NO5S and a molecular weight of 447.60 g/mol. Its IUPAC name is 2-[2,6-di(propan-2-yl)phenyl]-N-[(4-hydroxy-5,5-dimethyl-6,7-dihydro-4H-1-benzofuran-2-yl)sulfonyl]acetamide.

Molecular Properties

Compound Name2-[2,6-di(propan-2-yl)phenyl]-N-[(4-hydroxy-5,5-dimethyl-6,7-dihydro-4H-1-benzofuran-2-yl)sulfonyl]acetamide
PubChem CID155577702
Molecular FormulaC24H33NO5S
Molecular Weight447.60 g/mol
Exact Mass447.21
IUPAC Name2-[2,6-di(propan-2-yl)phenyl]-N-[(4-hydroxy-5,5-dimethyl-6,7-dihydro-4H-1-benzofuran-2-yl)sulfonyl]acetamide
SMILESCC(C)c1cccc(C(C)C)c1CC(=O)NS(=O)(=O)c1cc2c(o1)CCC(C)(C)C2O
InChIInChI=1S/C24H33NO5S/c1-14(2)16-8-7-9-17(15(3)4)18(16)12-21(26)25-31(28,29)22-13-19-20(30-22)10-11-24(5,6)23(19)27/h7-9,13-15,23,27H,10-12H2,1-6H3,(H,25,26)
InChIKeyFFMHHDNWMTUQQU-UHFFFAOYSA-N
XLogP4.58
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.60
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2,6-di(propan-2-yl)phenyl]acetyl chloride
CID 19362782
1-[2,6-di(propan-2-yl)phenyl]-3-[(7-hydroxy-7-methyl-3-oxatricyclo[6.2.1.02,6]undeca-2(6),4-dien-4-yl)sulfonyl]propan-2-one;2-[2,6-di(propan-2-yl)phenyl]-N-[(7-hydroxy-3-oxatricyclo[6.2.1.02,6]undeca-2(6),4-dien-4-yl)sulfonyl]acetamide;2-[2,6-di(propan-2-yl)phenyl]-N-[(7-oxo-3-oxatricyclo[6.2.1.02,6]undeca-2(6),4-dien-4-yl)sulfonyl]acetamide;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[(7Z)-7-hydroxyimino-3-oxatricyclo[6.2.1.02,6]undeca-2(6),4-dien-4-yl]sulfonyl]urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(7-hydroxy-7-methyl-3-oxatricyclo[6.2.1.02,6]undeca-2(6),4-dien-4-yl)sulfonyl]urea
CID 172921167
1-[4-bromo-2,6-di(propan-2-yl)phenyl]-3-[(4-hydroxy-4-methyl-6,7-dihydro-5H-1-benzofuran-2-yl)sulfonyl]urea
CID 155577891
N-[3,5-bis(2-hydroxypropan-2-yl)phenyl]sulfonyl-2-[4-fluoro-2,6-di(propan-2-yl)phenyl]acetamide
CID 138574785
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(4-hydroxy-6-propan-2-yl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)sulfonyl]urea
CID 155578007
N-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)-2-[4-fluoro-2,6-di(propan-2-yl)phenyl]acetamide
CID 165169361
3-[2,6-di(propan-2-yl)phenyl]-1,1-difluoro-2-oxopropane-1-sulfonic acid
CID 157189839
2-[4-cyclopentyl-2,6-di(propan-2-yl)phenyl]-N-[4-[(dimethylamino)methyl]phenyl]sulfonylacetamide
CID 166008130
N-[4-[(dimethylamino)methyl]phenyl]sulfonyl-2-[4-(2-fluoro-3-methylphenyl)-2,6-di(propan-2-yl)phenyl]acetamide
CID 166008136
N-[3,5-bis(2-hydroxypropan-2-yl)phenyl]sulfonyl-2-[4-methyl-2,6-di(propan-2-yl)phenyl]acetamide
CID 163479274
2-[4-cycloheptyl-2,6-di(propan-2-yl)phenyl]-N-[4-[(dimethylamino)methyl]phenyl]sulfonylacetamide
CID 138579681
methyl 3-[[2-[4-fluoro-2,6-di(propan-2-yl)phenyl]acetyl]sulfamoylmethyl]benzoate
CID 164820756

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-di(propan-2-yl)phenyl]-N-[(4-hydroxy-5,5-dimethyl-6,7-dihydro-4H-1-benzofuran-2-yl)sulfonyl]acetamide?
The IUPAC name of 2-[2,6-di(propan-2-yl)phenyl]-N-[(4-hydroxy-5,5-dimethyl-6,7-dihydro-4H-1-benzofuran-2-yl)sulfonyl]acetamide (CID 155577702) is 2-[2,6-di(propan-2-yl)phenyl]-N-[(4-hydroxy-5,5-dimethyl-6,7-dihydro-4H-1-benzofuran-2-yl)sulfonyl]acetamide.
What is the SMILES notation for 2-[2,6-di(propan-2-yl)phenyl]-N-[(4-hydroxy-5,5-dimethyl-6,7-dihydro-4H-1-benzofuran-2-yl)sulfonyl]acetamide?
The canonical SMILES for 2-[2,6-di(propan-2-yl)phenyl]-N-[(4-hydroxy-5,5-dimethyl-6,7-dihydro-4H-1-benzofuran-2-yl)sulfonyl]acetamide is CC(C)c1cccc(C(C)C)c1CC(=O)NS(=O)(=O)c1cc2c(o1)CCC(C)(C)C2O.
What is the InChIKey of 2-[2,6-di(propan-2-yl)phenyl]-N-[(4-hydroxy-5,5-dimethyl-6,7-dihydro-4H-1-benzofuran-2-yl)sulfonyl]acetamide?
The InChIKey is FFMHHDNWMTUQQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33NO5S/c1-14(2)16-8-7-9-17(15(3)4)18(16)12-21(26)25-31(28,29)22-13-19-20(30-22)10-11-24(5,6)23(19)27/h7-9,13-15,23,27H,10-12H2,1-6H3,(H,25,26).
What are the key properties of 2-[2,6-di(propan-2-yl)phenyl]-N-[(4-hydroxy-5,5-dimethyl-6,7-dihydro-4H-1-benzofuran-2-yl)sulfonyl]acetamide?
2-[2,6-di(propan-2-yl)phenyl]-N-[(4-hydroxy-5,5-dimethyl-6,7-dihydro-4H-1-benzofuran-2-yl)sulfonyl]acetamide has a molecular weight of 447.60 g/mol, XLogP of 4.58, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-di(propan-2-yl)phenyl]-N-[(4-hydroxy-5,5-dimethyl-6,7-dihydro-4H-1-benzofuran-2-yl)sulfonyl]acetamide is sourced from PubChem (CID 155577702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).