[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 3-methylsulfonylbenzoate

C18H19NO5S — CID 2528641

IUPAC[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 3-methylsulfonylbenzoate
SMILESC[C@H](OC(=O)c1cccc(S(C)(=O)=O)c1)C(=O)N(C)c1ccccc1
InChIInChI=1S/C18H19NO5S/c1-13(17(20)19(2)15-9-5-4-6-10-15)24-18(21)14-8-7-11-16(12-14)25(3,22)23/h4-13H,1-3H3/t13-/m0/s1
InChIKeyVTRQKGADVDMZJZ-ZDUSSCGKSA-N
MW361.42 g/mol
LogP2.30
Rot. Bonds5

About [(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 3-methylsulfonylbenzoate

[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 3-methylsulfonylbenzoate (PubChem CID 2528641) has the molecular formula C18H19NO5S and a molecular weight of 361.42 g/mol. Its IUPAC name is [(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 3-methylsulfonylbenzoate.

Molecular Properties

Compound Name[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 3-methylsulfonylbenzoate
PubChem CID2528641
Molecular FormulaC18H19NO5S
Molecular Weight361.42 g/mol
Exact Mass361.10
IUPAC Name[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 3-methylsulfonylbenzoate
SMILESC[C@H](OC(=O)c1cccc(S(C)(=O)=O)c1)C(=O)N(C)c1ccccc1
InChIInChI=1S/C18H19NO5S/c1-13(17(20)19(2)15-9-5-4-6-10-15)24-18(21)14-8-7-11-16(12-14)25(3,22)23/h4-13H,1-3H3/t13-/m0/s1
InChIKeyVTRQKGADVDMZJZ-ZDUSSCGKSA-N
XLogP2.30
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(N-methylanilino)-1-oxopropan-2-yl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate
CID 42970514
[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate
CID 2545071
[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 3-[phenyl(prop-2-enyl)sulfamoyl]benzoate
CID 2595869
[1-(N-methylanilino)-1-oxopropan-2-yl] 3,4-dimethylbenzoate
CID 6915166
[1-(N-methylanilino)-1-oxopropan-2-yl] 3,5-bis(trifluoromethyl)benzoate
CID 55314334
[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 2,3-dimethyl-1H-indole-5-carboxylate
CID 40712325
[1-(N-methylanilino)-1-oxopropan-2-yl] 4-bromobenzoate
CID 55318611
[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] pyridine-4-carboxylate
CID 2626159
(1-oxo-1-phenylpropan-2-yl) 3-(dimethylsulfamoyl)benzoate
CID 4573416
[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2580152
[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 4-(ethylsulfamoyl)benzoate
CID 7429425
[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8520999

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 3-methylsulfonylbenzoate?
The IUPAC name of [(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 3-methylsulfonylbenzoate (CID 2528641) is [(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 3-methylsulfonylbenzoate.
What is the SMILES notation for [(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 3-methylsulfonylbenzoate?
The canonical SMILES for [(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 3-methylsulfonylbenzoate is C[C@H](OC(=O)c1cccc(S(C)(=O)=O)c1)C(=O)N(C)c1ccccc1.
What is the InChIKey of [(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 3-methylsulfonylbenzoate?
The InChIKey is VTRQKGADVDMZJZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H19NO5S/c1-13(17(20)19(2)15-9-5-4-6-10-15)24-18(21)14-8-7-11-16(12-14)25(3,22)23/h4-13H,1-3H3/t13-/m0/s1.
What are the key properties of [(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 3-methylsulfonylbenzoate?
[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 3-methylsulfonylbenzoate has a molecular weight of 361.42 g/mol, XLogP of 2.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 3-methylsulfonylbenzoate is sourced from PubChem (CID 2528641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).