[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-chloro-5-methylsulfonylbenzoate

C24H22ClNO5S — CID 16517587

IUPAC[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-chloro-5-methylsulfonylbenzoate
SMILESCc1cc(C)cc(NC(=O)C(OC(=O)c2cc(S(C)(=O)=O)ccc2Cl)c2ccccc2)c1
InChIInChI=1S/C24H22ClNO5S/c1-15-11-16(2)13-18(12-15)26-23(27)22(17-7-5-4-6-8-17)31-24(28)20-14-19(32(3,29)30)9-10-21(20)25/h4-14,22H,1-3H3,(H,26,27)
InChIKeyYWSWZVYIPHHIEM-UHFFFAOYSA-N
MW471.96 g/mol
LogP4.90
Rot. Bonds6

About [2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-chloro-5-methylsulfonylbenzoate

[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-chloro-5-methylsulfonylbenzoate (PubChem CID 16517587) has the molecular formula C24H22ClNO5S and a molecular weight of 471.96 g/mol. Its IUPAC name is [2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-chloro-5-methylsulfonylbenzoate.

Molecular Properties

Compound Name[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-chloro-5-methylsulfonylbenzoate
PubChem CID16517587
Molecular FormulaC24H22ClNO5S
Molecular Weight471.96 g/mol
Exact Mass471.09
IUPAC Name[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-chloro-5-methylsulfonylbenzoate
SMILESCc1cc(C)cc(NC(=O)C(OC(=O)c2cc(S(C)(=O)=O)ccc2Cl)c2ccccc2)c1
InChIInChI=1S/C24H22ClNO5S/c1-15-11-16(2)13-18(12-15)26-23(27)22(17-7-5-4-6-8-17)31-24(28)20-14-19(32(3,29)30)9-10-21(20)25/h4-14,22H,1-3H3,(H,26,27)
InChIKeyYWSWZVYIPHHIEM-UHFFFAOYSA-N
XLogP4.90
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.96
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 2-chloro-5-methylsulfonylbenzoate
CID 16517612
[(1S)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 2-chloro-5-methylsulfonylbenzoate
CID 2502430
[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-chloro-5-methylsulfonylbenzoate
CID 8603248
[(1R)-2-amino-2-oxo-1-phenylethyl] 2-chloro-5-methylsulfonylbenzoate
CID 51530614
[2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 2-methyl-5-methylsulfonylbenzoate
CID 16518158
[(1S)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate
CID 2416003
[2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-methyl-5-methylsulfonylbenzoate
CID 55391996
[(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 2-chlorobenzoate
CID 2406103
[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-[(4-chlorophenyl)methoxy]benzoate
CID 3681654
[(1S)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] 3-methylsulfonylbenzoate
CID 2528252
[(1R)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-(4-chlorophenoxy)acetate
CID 2496297
[(1R)-2-(dimethylamino)-2-oxo-1-phenylethyl] 2-chloro-5-(methylsulfamoyl)benzoate
CID 8600721

Frequently Asked Questions

What is the IUPAC name of [2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-chloro-5-methylsulfonylbenzoate?
The IUPAC name of [2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-chloro-5-methylsulfonylbenzoate (CID 16517587) is [2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-chloro-5-methylsulfonylbenzoate.
What is the SMILES notation for [2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-chloro-5-methylsulfonylbenzoate?
The canonical SMILES for [2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-chloro-5-methylsulfonylbenzoate is Cc1cc(C)cc(NC(=O)C(OC(=O)c2cc(S(C)(=O)=O)ccc2Cl)c2ccccc2)c1.
What is the InChIKey of [2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-chloro-5-methylsulfonylbenzoate?
The InChIKey is YWSWZVYIPHHIEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClNO5S/c1-15-11-16(2)13-18(12-15)26-23(27)22(17-7-5-4-6-8-17)31-24(28)20-14-19(32(3,29)30)9-10-21(20)25/h4-14,22H,1-3H3,(H,26,27).
What are the key properties of [2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-chloro-5-methylsulfonylbenzoate?
[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-chloro-5-methylsulfonylbenzoate has a molecular weight of 471.96 g/mol, XLogP of 4.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-chloro-5-methylsulfonylbenzoate is sourced from PubChem (CID 16517587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).