(1-anilino-1-oxobutan-2-yl) 2-methylsulfonylbenzoate

C18H19NO5S — CID 18122176

IUPAC(1-anilino-1-oxobutan-2-yl) 2-methylsulfonylbenzoate
SMILESCCC(OC(=O)c1ccccc1S(C)(=O)=O)C(=O)Nc1ccccc1
InChIInChI=1S/C18H19NO5S/c1-3-15(17(20)19-13-9-5-4-6-10-13)24-18(21)14-11-7-8-12-16(14)25(2,22)23/h4-12,15H,3H2,1-2H3,(H,19,20)
InChIKeyNCZUMUVVJYTVMI-UHFFFAOYSA-N
MW361.42 g/mol
LogP2.66
Rot. Bonds6

About (1-anilino-1-oxobutan-2-yl) 2-methylsulfonylbenzoate

(1-anilino-1-oxobutan-2-yl) 2-methylsulfonylbenzoate (PubChem CID 18122176) has the molecular formula C18H19NO5S and a molecular weight of 361.42 g/mol. Its IUPAC name is (1-anilino-1-oxobutan-2-yl) 2-methylsulfonylbenzoate.

Molecular Properties

Compound Name(1-anilino-1-oxobutan-2-yl) 2-methylsulfonylbenzoate
PubChem CID18122176
Molecular FormulaC18H19NO5S
Molecular Weight361.42 g/mol
Exact Mass361.10
IUPAC Name(1-anilino-1-oxobutan-2-yl) 2-methylsulfonylbenzoate
SMILESCCC(OC(=O)c1ccccc1S(C)(=O)=O)C(=O)Nc1ccccc1
InChIInChI=1S/C18H19NO5S/c1-3-15(17(20)19-13-9-5-4-6-10-13)24-18(21)14-11-7-8-12-16(14)25(2,22)23/h4-12,15H,3H2,1-2H3,(H,19,20)
InChIKeyNCZUMUVVJYTVMI-UHFFFAOYSA-N
XLogP2.66
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1-anilino-1-oxobutan-2-yl) 2-(methylamino)benzoate
CID 18122285
(1-anilino-1-oxobutan-2-yl) 2-amino-3-methylbenzoate
CID 18122534
(1-anilino-1-oxobutan-2-yl) 5-chloro-2-hydroxybenzoate
CID 18122281
[1-(3-chloroanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
CID 18080711
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate
CID 8855749
[(2R)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
CID 8976596
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate
CID 8857074
[4-(phenylcarbamoyl)phenyl]methyl 2-methylsulfonylbenzoate
CID 7724467
[(2S)-1-oxo-1-phenylpropan-2-yl] 2-methylsulfonylbenzoate
CID 39939300
[1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
CID 18091800
(1-anilino-1-oxobutan-2-yl) 4-(1H-imidazol-2-yl)benzoate
CID 23916279
[1-(4-acetamidoanilino)-1-oxobutan-2-yl] 1,3-benzoxazole-4-carboxylate
CID 23972279

Frequently Asked Questions

What is the IUPAC name of (1-anilino-1-oxobutan-2-yl) 2-methylsulfonylbenzoate?
The IUPAC name of (1-anilino-1-oxobutan-2-yl) 2-methylsulfonylbenzoate (CID 18122176) is (1-anilino-1-oxobutan-2-yl) 2-methylsulfonylbenzoate.
What is the SMILES notation for (1-anilino-1-oxobutan-2-yl) 2-methylsulfonylbenzoate?
The canonical SMILES for (1-anilino-1-oxobutan-2-yl) 2-methylsulfonylbenzoate is CCC(OC(=O)c1ccccc1S(C)(=O)=O)C(=O)Nc1ccccc1.
What is the InChIKey of (1-anilino-1-oxobutan-2-yl) 2-methylsulfonylbenzoate?
The InChIKey is NCZUMUVVJYTVMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO5S/c1-3-15(17(20)19-13-9-5-4-6-10-13)24-18(21)14-11-7-8-12-16(14)25(2,22)23/h4-12,15H,3H2,1-2H3,(H,19,20).
What are the key properties of (1-anilino-1-oxobutan-2-yl) 2-methylsulfonylbenzoate?
(1-anilino-1-oxobutan-2-yl) 2-methylsulfonylbenzoate has a molecular weight of 361.42 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-anilino-1-oxobutan-2-yl) 2-methylsulfonylbenzoate is sourced from PubChem (CID 18122176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).