[1-(3-chloroanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate

C17H16ClNO5S — CID 18080711

IUPAC[1-(3-chloroanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
SMILESCC(OC(=O)c1ccccc1S(C)(=O)=O)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C17H16ClNO5S/c1-11(16(20)19-13-7-5-6-12(18)10-13)24-17(21)14-8-3-4-9-15(14)25(2,22)23/h3-11H,1-2H3,(H,19,20)
InChIKeyGUHQQNDXKXDTBN-UHFFFAOYSA-N
MW381.84 g/mol
LogP2.93
Rot. Bonds5

About [1-(3-chloroanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate

[1-(3-chloroanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate (PubChem CID 18080711) has the molecular formula C17H16ClNO5S and a molecular weight of 381.84 g/mol. Its IUPAC name is [1-(3-chloroanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate.

Molecular Properties

Compound Name[1-(3-chloroanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
PubChem CID18080711
Molecular FormulaC17H16ClNO5S
Molecular Weight381.84 g/mol
Exact Mass381.04
IUPAC Name[1-(3-chloroanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
SMILESCC(OC(=O)c1ccccc1S(C)(=O)=O)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C17H16ClNO5S/c1-11(16(20)19-13-7-5-6-12(18)10-13)24-17(21)14-8-3-4-9-15(14)25(2,22)23/h3-11H,1-2H3,(H,19,20)
InChIKeyGUHQQNDXKXDTBN-UHFFFAOYSA-N
XLogP2.93
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.84
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
CID 8976596
[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
CID 18091804
[(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
CID 8976670
[(2R)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
CID 8976552
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] naphthalene-1-carboxylate
CID 2411112
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-chloropyridine-3-carboxylate
CID 2515263
[1-(3-chloroanilino)-1-oxopropan-2-yl] 2-chloropyridine-3-carboxylate
CID 23999720
[1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
CID 18091800
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate
CID 2620157
[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
CID 7724801
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-[(S)-ethylsulfinyl]benzoate
CID 11916280
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-chlorobenzoate
CID 2629142

Frequently Asked Questions

What is the IUPAC name of [1-(3-chloroanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate?
The IUPAC name of [1-(3-chloroanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate (CID 18080711) is [1-(3-chloroanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate.
What is the SMILES notation for [1-(3-chloroanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate?
The canonical SMILES for [1-(3-chloroanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate is CC(OC(=O)c1ccccc1S(C)(=O)=O)C(=O)Nc1cccc(Cl)c1.
What is the InChIKey of [1-(3-chloroanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate?
The InChIKey is GUHQQNDXKXDTBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO5S/c1-11(16(20)19-13-7-5-6-12(18)10-13)24-17(21)14-8-3-4-9-15(14)25(2,22)23/h3-11H,1-2H3,(H,19,20).
What are the key properties of [1-(3-chloroanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate?
[1-(3-chloroanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate has a molecular weight of 381.84 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-chloroanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate is sourced from PubChem (CID 18080711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).