2-[4-[(2-fluorophenyl)methyl-methylsulfonylamino]phenoxy]-N-[(2R)-pentan-2-yl]acetamide

C21H27FN2O4S — CID 30131416

IUPAC2-[4-[(2-fluorophenyl)methyl-methylsulfonylamino]phenoxy]-N-[(2R)-pentan-2-yl]acetamide
SMILESCCC[C@@H](C)NC(=O)COc1ccc(N(Cc2ccccc2F)S(C)(=O)=O)cc1
InChIInChI=1S/C21H27FN2O4S/c1-4-7-16(2)23-21(25)15-28-19-12-10-18(11-13-19)24(29(3,26)27)14-17-8-5-6-9-20(17)22/h5-6,8-13,16H,4,7,14-15H2,1-3H3,(H,23,25)/t16-/m1/s1
InChIKeyUBQVYSQJARXFGQ-MRXNPFEDSA-N
MW422.52 g/mol
LogP3.48
Rot. Bonds10

About 2-[4-[(2-fluorophenyl)methyl-methylsulfonylamino]phenoxy]-N-[(2R)-pentan-2-yl]acetamide

2-[4-[(2-fluorophenyl)methyl-methylsulfonylamino]phenoxy]-N-[(2R)-pentan-2-yl]acetamide (PubChem CID 30131416) has the molecular formula C21H27FN2O4S and a molecular weight of 422.52 g/mol. Its IUPAC name is 2-[4-[(2-fluorophenyl)methyl-methylsulfonylamino]phenoxy]-N-[(2R)-pentan-2-yl]acetamide.

Molecular Properties

Compound Name2-[4-[(2-fluorophenyl)methyl-methylsulfonylamino]phenoxy]-N-[(2R)-pentan-2-yl]acetamide
PubChem CID30131416
Molecular FormulaC21H27FN2O4S
Molecular Weight422.52 g/mol
Exact Mass422.17
IUPAC Name2-[4-[(2-fluorophenyl)methyl-methylsulfonylamino]phenoxy]-N-[(2R)-pentan-2-yl]acetamide
SMILESCCC[C@@H](C)NC(=O)COc1ccc(N(Cc2ccccc2F)S(C)(=O)=O)cc1
InChIInChI=1S/C21H27FN2O4S/c1-4-7-16(2)23-21(25)15-28-19-12-10-18(11-13-19)24(29(3,26)27)14-17-8-5-6-9-20(17)22/h5-6,8-13,16H,4,7,14-15H2,1-3H3,(H,23,25)/t16-/m1/s1
InChIKeyUBQVYSQJARXFGQ-MRXNPFEDSA-N
XLogP3.48
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.52
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[(2-fluorophenyl)methyl-methylsulfonylamino]phenoxy]-N-[(2R)-1-methoxypropan-2-yl]acetamide
CID 30131468
2-[4-[(2-fluorophenyl)methyl-methylsulfonylamino]phenoxy]-N-(1-phenylethyl)acetamide
CID 43888656
N-benzhydryl-2-[4-[(2-fluorophenyl)methyl-methylsulfonylamino]phenoxy]acetamide
CID 30131464
N-butyl-2-[4-[(2-fluorophenyl)methyl-methylsulfonylamino]phenoxy]acetamide
CID 30131067
N-ethyl-2-[4-[(2-fluorophenyl)methyl-methylsulfonylamino]phenoxy]acetamide
CID 30131058
2-[4-[(2-fluorophenyl)methyl-methylsulfonylamino]phenoxy]-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]acetamide
CID 30463949
N-benzyl-2-[4-[(2-fluorophenyl)methyl-methylsulfonylamino]phenoxy]acetamide
CID 30131110
N-(3,4-difluorophenyl)-2-[4-[(2-fluorophenyl)methyl-methylsulfonylamino]phenoxy]acetamide
CID 30131515
2-[4-[(2-fluorophenyl)methyl-methylsulfonylamino]phenoxy]-N-[(4-methylphenyl)methyl]acetamide
CID 30131113
2-[4-[(2-chlorophenyl)methyl-methylsulfonylamino]phenoxy]-N-propan-2-ylacetamide
CID 30130619
N,N-dibenzyl-2-[4-[(2-fluorophenyl)methyl-methylsulfonylamino]phenoxy]acetamide
CID 43888664
2-[4-[(4-fluorophenyl)methyl-methylsulfonylamino]phenoxy]-N-propan-2-ylacetamide
CID 30130081

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-fluorophenyl)methyl-methylsulfonylamino]phenoxy]-N-[(2R)-pentan-2-yl]acetamide?
The IUPAC name of 2-[4-[(2-fluorophenyl)methyl-methylsulfonylamino]phenoxy]-N-[(2R)-pentan-2-yl]acetamide (CID 30131416) is 2-[4-[(2-fluorophenyl)methyl-methylsulfonylamino]phenoxy]-N-[(2R)-pentan-2-yl]acetamide.
What is the SMILES notation for 2-[4-[(2-fluorophenyl)methyl-methylsulfonylamino]phenoxy]-N-[(2R)-pentan-2-yl]acetamide?
The canonical SMILES for 2-[4-[(2-fluorophenyl)methyl-methylsulfonylamino]phenoxy]-N-[(2R)-pentan-2-yl]acetamide is CCC[C@@H](C)NC(=O)COc1ccc(N(Cc2ccccc2F)S(C)(=O)=O)cc1.
What is the InChIKey of 2-[4-[(2-fluorophenyl)methyl-methylsulfonylamino]phenoxy]-N-[(2R)-pentan-2-yl]acetamide?
The InChIKey is UBQVYSQJARXFGQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H27FN2O4S/c1-4-7-16(2)23-21(25)15-28-19-12-10-18(11-13-19)24(29(3,26)27)14-17-8-5-6-9-20(17)22/h5-6,8-13,16H,4,7,14-15H2,1-3H3,(H,23,25)/t16-/m1/s1.
What are the key properties of 2-[4-[(2-fluorophenyl)methyl-methylsulfonylamino]phenoxy]-N-[(2R)-pentan-2-yl]acetamide?
2-[4-[(2-fluorophenyl)methyl-methylsulfonylamino]phenoxy]-N-[(2R)-pentan-2-yl]acetamide has a molecular weight of 422.52 g/mol, XLogP of 3.48, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-fluorophenyl)methyl-methylsulfonylamino]phenoxy]-N-[(2R)-pentan-2-yl]acetamide is sourced from PubChem (CID 30131416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).