(4-propan-2-ylphenyl) 2-[(4-fluorophenyl)methylsulfonylamino]acetate

C18H20FNO4S — CID 110671082

IUPAC(4-propan-2-ylphenyl) 2-[(4-fluorophenyl)methylsulfonylamino]acetate
SMILESCC(C)c1ccc(OC(=O)CNS(=O)(=O)Cc2ccc(F)cc2)cc1
InChIInChI=1S/C18H20FNO4S/c1-13(2)15-5-9-17(10-6-15)24-18(21)11-20-25(22,23)12-14-3-7-16(19)8-4-14/h3-10,13,20H,11-12H2,1-2H3
InChIKeyNSJISQKJDRGYBG-UHFFFAOYSA-N
MW365.43 g/mol
LogP2.97
Rot. Bonds7

About (4-propan-2-ylphenyl) 2-[(4-fluorophenyl)methylsulfonylamino]acetate

(4-propan-2-ylphenyl) 2-[(4-fluorophenyl)methylsulfonylamino]acetate (PubChem CID 110671082) has the molecular formula C18H20FNO4S and a molecular weight of 365.43 g/mol. Its IUPAC name is (4-propan-2-ylphenyl) 2-[(4-fluorophenyl)methylsulfonylamino]acetate.

Molecular Properties

Compound Name(4-propan-2-ylphenyl) 2-[(4-fluorophenyl)methylsulfonylamino]acetate
PubChem CID110671082
Molecular FormulaC18H20FNO4S
Molecular Weight365.43 g/mol
Exact Mass365.11
IUPAC Name(4-propan-2-ylphenyl) 2-[(4-fluorophenyl)methylsulfonylamino]acetate
SMILESCC(C)c1ccc(OC(=O)CNS(=O)(=O)Cc2ccc(F)cc2)cc1
InChIInChI=1S/C18H20FNO4S/c1-13(2)15-5-9-17(10-6-15)24-18(21)11-20-25(22,23)12-14-3-7-16(19)8-4-14/h3-10,13,20H,11-12H2,1-2H3
InChIKeyNSJISQKJDRGYBG-UHFFFAOYSA-N
XLogP2.97
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-methoxyphenyl) 2-[(4-chlorophenyl)methylsulfonylamino]acetate
CID 110671021
N-ethyl-1-(4-propan-2-ylphenyl)methanesulfonamide
CID 145265595
1-(4-fluorophenyl)-N-(2-hydroxypropyl)methanesulfonamide
CID 43502310
4-O-(3,5-difluorophenyl) 1-O-(4-propan-2-ylphenyl) butanedioate
CID 91715583
methyl 2-[(4-fluorophenyl)methylsulfonylamino]propanoate
CID 60715311
2-[(4-fluorophenyl)methylsulfonylamino]propanoic acid
CID 43361295
2-[[(4-fluorophenyl)methylsulfonylamino]methyl]-3-methylbutanoic acid
CID 65220967
1-(4-chlorophenyl)-N-[1-(4-fluorophenyl)ethyl]methanesulfonamide
CID 43908400
methyl 2-[(4-fluorophenyl)methylsulfonylamino]-3-methylbutanoate
CID 43410348
N-[2-(4-fluorophenyl)ethyl]-2-(4-propan-2-ylphenoxy)propanamide
CID 112778014
(4-propan-2-ylphenyl) 2-(benzylcarbamoylamino)acetate
CID 110671087
(4-propan-2-ylphenyl) 2-phenylacetate
CID 917902

Frequently Asked Questions

What is the IUPAC name of (4-propan-2-ylphenyl) 2-[(4-fluorophenyl)methylsulfonylamino]acetate?
The IUPAC name of (4-propan-2-ylphenyl) 2-[(4-fluorophenyl)methylsulfonylamino]acetate (CID 110671082) is (4-propan-2-ylphenyl) 2-[(4-fluorophenyl)methylsulfonylamino]acetate.
What is the SMILES notation for (4-propan-2-ylphenyl) 2-[(4-fluorophenyl)methylsulfonylamino]acetate?
The canonical SMILES for (4-propan-2-ylphenyl) 2-[(4-fluorophenyl)methylsulfonylamino]acetate is CC(C)c1ccc(OC(=O)CNS(=O)(=O)Cc2ccc(F)cc2)cc1.
What is the InChIKey of (4-propan-2-ylphenyl) 2-[(4-fluorophenyl)methylsulfonylamino]acetate?
The InChIKey is NSJISQKJDRGYBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FNO4S/c1-13(2)15-5-9-17(10-6-15)24-18(21)11-20-25(22,23)12-14-3-7-16(19)8-4-14/h3-10,13,20H,11-12H2,1-2H3.
What are the key properties of (4-propan-2-ylphenyl) 2-[(4-fluorophenyl)methylsulfonylamino]acetate?
(4-propan-2-ylphenyl) 2-[(4-fluorophenyl)methylsulfonylamino]acetate has a molecular weight of 365.43 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propan-2-ylphenyl) 2-[(4-fluorophenyl)methylsulfonylamino]acetate is sourced from PubChem (CID 110671082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).