[2-(4-methylanilino)-2-oxoethyl] (R)-4-methylbenzenesulfinate

C16H17NO3S — CID 11860423

IUPAC[2-(4-methylanilino)-2-oxoethyl] (R)-4-methylbenzenesulfinate
SMILESCc1ccc(NC(=O)CO[S@@](=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C16H17NO3S/c1-12-3-7-14(8-4-12)17-16(18)11-20-21(19)15-9-5-13(2)6-10-15/h3-10H,11H2,1-2H3,(H,17,18)/t21-/m1/s1
InChIKeyAKJUZGOMVLXHMY-OAQYLSRUSA-N
MW303.38 g/mol
LogP2.98
Rot. Bonds5

About [2-(4-methylanilino)-2-oxoethyl] (R)-4-methylbenzenesulfinate

[2-(4-methylanilino)-2-oxoethyl] (R)-4-methylbenzenesulfinate (PubChem CID 11860423) has the molecular formula C16H17NO3S and a molecular weight of 303.38 g/mol. Its IUPAC name is [2-(4-methylanilino)-2-oxoethyl] (R)-4-methylbenzenesulfinate.

Molecular Properties

Compound Name[2-(4-methylanilino)-2-oxoethyl] (R)-4-methylbenzenesulfinate
PubChem CID11860423
Molecular FormulaC16H17NO3S
Molecular Weight303.38 g/mol
Exact Mass303.09
IUPAC Name[2-(4-methylanilino)-2-oxoethyl] (R)-4-methylbenzenesulfinate
SMILESCc1ccc(NC(=O)CO[S@@](=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C16H17NO3S/c1-12-3-7-14(8-4-12)17-16(18)11-20-21(19)15-9-5-13(2)6-10-15/h3-10H,11H2,1-2H3,(H,17,18)/t21-/m1/s1
InChIKeyAKJUZGOMVLXHMY-OAQYLSRUSA-N
XLogP2.98
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-methylphenoxy)-N-(4-methylphenyl)acetamide
CID 681889
2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethyl 4-methylbenzenesulfinate
CID 171107666
2-[4-[2-(4-hydroxyanilino)-2-oxoethoxy]phenoxy]-N-(4-methylphenyl)acetamide
CID 71095079
2-methoxy-N-[4-[[2-(4-methylphenoxy)acetyl]amino]phenyl]acetamide
CID 35333453
2-bromo-N-(4-methylphenyl)acetamide;ethane
CID 143583882
[2-(4-methylanilino)-2-oxoethyl] 2,6-dichlorobenzoate
CID 2489040
[2-(4-methylanilino)-2-oxoethyl] 3,4,5-trihydroxybenzoate
CID 23763939
2-(1-amino-2-methylpropan-2-yl)oxy-N-(4-methylphenyl)acetamide
CID 65053562
lead(2+);bis(2-(4-methylanilino)-2-oxoethanethiolate)
CID 6095733
2-(4-methylphenoxy)-N-(4-propoxyphenyl)acetamide
CID 4943007
2-(2-methoxyphenoxy)-N-(4-methylphenyl)acetamide
CID 675575
2-(4-butoxyphenoxy)-N-(4-methylphenyl)acetamide
CID 4732728

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylanilino)-2-oxoethyl] (R)-4-methylbenzenesulfinate?
The IUPAC name of [2-(4-methylanilino)-2-oxoethyl] (R)-4-methylbenzenesulfinate (CID 11860423) is [2-(4-methylanilino)-2-oxoethyl] (R)-4-methylbenzenesulfinate.
What is the SMILES notation for [2-(4-methylanilino)-2-oxoethyl] (R)-4-methylbenzenesulfinate?
The canonical SMILES for [2-(4-methylanilino)-2-oxoethyl] (R)-4-methylbenzenesulfinate is Cc1ccc(NC(=O)CO[S@@](=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [2-(4-methylanilino)-2-oxoethyl] (R)-4-methylbenzenesulfinate?
The InChIKey is AKJUZGOMVLXHMY-OAQYLSRUSA-N. The full InChI is InChI=1S/C16H17NO3S/c1-12-3-7-14(8-4-12)17-16(18)11-20-21(19)15-9-5-13(2)6-10-15/h3-10H,11H2,1-2H3,(H,17,18)/t21-/m1/s1.
What are the key properties of [2-(4-methylanilino)-2-oxoethyl] (R)-4-methylbenzenesulfinate?
[2-(4-methylanilino)-2-oxoethyl] (R)-4-methylbenzenesulfinate has a molecular weight of 303.38 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylanilino)-2-oxoethyl] (R)-4-methylbenzenesulfinate is sourced from PubChem (CID 11860423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).