2-[4-fluoro-2,6-di(propan-2-yl)phenyl]-N-[3-(hydroxymethyl)-4-(2-hydroxypropan-2-yl)phenyl]sulfanylacetamide

C24H32FNO3S — CID 145387580

IUPAC2-[4-fluoro-2,6-di(propan-2-yl)phenyl]-N-[3-(hydroxymethyl)-4-(2-hydroxypropan-2-yl)phenyl]sulfanylacetamide
SMILESCC(C)c1cc(F)cc(C(C)C)c1CC(=O)NSc1ccc(C(C)(C)O)c(CO)c1
InChIInChI=1S/C24H32FNO3S/c1-14(2)19-10-17(25)11-20(15(3)4)21(19)12-23(28)26-30-18-7-8-22(24(5,6)29)16(9-18)13-27/h7-11,14-15,27,29H,12-13H2,1-6H3,(H,26,28)
InChIKeyLRMBGCOLWUMTFR-UHFFFAOYSA-N
MW433.59 g/mol
LogP5.16
Rot. Bonds8

About 2-[4-fluoro-2,6-di(propan-2-yl)phenyl]-N-[3-(hydroxymethyl)-4-(2-hydroxypropan-2-yl)phenyl]sulfanylacetamide

2-[4-fluoro-2,6-di(propan-2-yl)phenyl]-N-[3-(hydroxymethyl)-4-(2-hydroxypropan-2-yl)phenyl]sulfanylacetamide (PubChem CID 145387580) has the molecular formula C24H32FNO3S and a molecular weight of 433.59 g/mol. Its IUPAC name is 2-[4-fluoro-2,6-di(propan-2-yl)phenyl]-N-[3-(hydroxymethyl)-4-(2-hydroxypropan-2-yl)phenyl]sulfanylacetamide.

Molecular Properties

Compound Name2-[4-fluoro-2,6-di(propan-2-yl)phenyl]-N-[3-(hydroxymethyl)-4-(2-hydroxypropan-2-yl)phenyl]sulfanylacetamide
PubChem CID145387580
Molecular FormulaC24H32FNO3S
Molecular Weight433.59 g/mol
Exact Mass433.21
IUPAC Name2-[4-fluoro-2,6-di(propan-2-yl)phenyl]-N-[3-(hydroxymethyl)-4-(2-hydroxypropan-2-yl)phenyl]sulfanylacetamide
SMILESCC(C)c1cc(F)cc(C(C)C)c1CC(=O)NSc1ccc(C(C)(C)O)c(CO)c1
InChIInChI=1S/C24H32FNO3S/c1-14(2)19-10-17(25)11-20(15(3)4)21(19)12-23(28)26-30-18-7-8-22(24(5,6)29)16(9-18)13-27/h7-11,14-15,27,29H,12-13H2,1-6H3,(H,26,28)
InChIKeyLRMBGCOLWUMTFR-UHFFFAOYSA-N
XLogP5.16
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.59
LogP ≤ 55.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-fluoro-2,6-di(propan-2-yl)phenyl]-N-[4-(2-hydroxypropan-2-yl)-5-methylthiophen-2-yl]sulfanylacetamide
CID 167253887
2-[2,6-di(propan-2-yl)phenyl]-N-[4-(2-hydroxypropan-2-yl)phenyl]sulfanylacetamide
CID 145387579
N-[3,5-bis(2-hydroxypropan-2-yl)phenyl]sulfonyl-2-[4-fluoro-2,6-di(propan-2-yl)phenyl]acetamide
CID 138574785
2-[4-fluoro-2,6-di(propan-2-yl)phenyl]-N-[3-(2-hydroxypropan-2-yl)phenyl]sulfinylacetamide
CID 153389582
2-(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)-N-[4-(2-hydroxypropan-2-yl)-2-methylphenyl]sulfonylacetamide
CID 155464161
N-[(E)-1-amino-4-hydroxy-4-methyl-3-methyliminopent-1-enyl]sulfinyl-2-[4-fluoro-2,6-di(propan-2-yl)phenyl]acetamide
CID 153389606
2-[4-fluoro-2,6-di(propan-2-yl)phenyl]-N-[[5-(2-methylbutan-2-yl)-1,3-thiazol-2-yl]sulfonyl]acetamide
CID 159092232
ethane;2-[4-fluoro-2,6-di(propan-2-yl)phenyl]-N-[[5-(1-hydroxy-2-methylpropan-2-yl)-1,3-thiazol-2-yl]sulfinyl]acetamide
CID 145387567
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
N-[1-[1-(dimethylamino)-2-methylpropan-2-yl]pyrazol-3-yl]sulfonyl-2-(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)acetamide
CID 155429408
N-[3,5-bis(2-hydroxypropan-2-yl)phenyl]sulfonyl-2-[4-methyl-2,6-di(propan-2-yl)phenyl]acetamide
CID 163479274
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-[4-fluoro-2,6-di(propan-2-yl)phenyl]-N-[3-(hydroxymethyl)-4-(2-hydroxypropan-2-yl)phenyl]sulfanylacetamide?
The IUPAC name of 2-[4-fluoro-2,6-di(propan-2-yl)phenyl]-N-[3-(hydroxymethyl)-4-(2-hydroxypropan-2-yl)phenyl]sulfanylacetamide (CID 145387580) is 2-[4-fluoro-2,6-di(propan-2-yl)phenyl]-N-[3-(hydroxymethyl)-4-(2-hydroxypropan-2-yl)phenyl]sulfanylacetamide.
What is the SMILES notation for 2-[4-fluoro-2,6-di(propan-2-yl)phenyl]-N-[3-(hydroxymethyl)-4-(2-hydroxypropan-2-yl)phenyl]sulfanylacetamide?
The canonical SMILES for 2-[4-fluoro-2,6-di(propan-2-yl)phenyl]-N-[3-(hydroxymethyl)-4-(2-hydroxypropan-2-yl)phenyl]sulfanylacetamide is CC(C)c1cc(F)cc(C(C)C)c1CC(=O)NSc1ccc(C(C)(C)O)c(CO)c1.
What is the InChIKey of 2-[4-fluoro-2,6-di(propan-2-yl)phenyl]-N-[3-(hydroxymethyl)-4-(2-hydroxypropan-2-yl)phenyl]sulfanylacetamide?
The InChIKey is LRMBGCOLWUMTFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32FNO3S/c1-14(2)19-10-17(25)11-20(15(3)4)21(19)12-23(28)26-30-18-7-8-22(24(5,6)29)16(9-18)13-27/h7-11,14-15,27,29H,12-13H2,1-6H3,(H,26,28).
What are the key properties of 2-[4-fluoro-2,6-di(propan-2-yl)phenyl]-N-[3-(hydroxymethyl)-4-(2-hydroxypropan-2-yl)phenyl]sulfanylacetamide?
2-[4-fluoro-2,6-di(propan-2-yl)phenyl]-N-[3-(hydroxymethyl)-4-(2-hydroxypropan-2-yl)phenyl]sulfanylacetamide has a molecular weight of 433.59 g/mol, XLogP of 5.16, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-fluoro-2,6-di(propan-2-yl)phenyl]-N-[3-(hydroxymethyl)-4-(2-hydroxypropan-2-yl)phenyl]sulfanylacetamide is sourced from PubChem (CID 145387580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).