[1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 3-(methanesulfonamido)benzoate

C17H16ClFN2O5S — CID 55418395

IUPAC[1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 3-(methanesulfonamido)benzoate
SMILESCC(OC(=O)c1cccc(NS(C)(=O)=O)c1)C(=O)Nc1ccc(Cl)cc1F
InChIInChI=1S/C17H16ClFN2O5S/c1-10(16(22)20-15-7-6-12(18)9-14(15)19)26-17(23)11-4-3-5-13(8-11)21-27(2,24)25/h3-10,21H,1-2H3,(H,20,22)
InChIKeyRCMSJUYJSOWQOT-UHFFFAOYSA-N
MW414.84 g/mol
LogP3.03
Rot. Bonds6

About [1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 3-(methanesulfonamido)benzoate

[1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 3-(methanesulfonamido)benzoate (PubChem CID 55418395) has the molecular formula C17H16ClFN2O5S and a molecular weight of 414.84 g/mol. Its IUPAC name is [1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 3-(methanesulfonamido)benzoate.

Molecular Properties

Compound Name[1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 3-(methanesulfonamido)benzoate
PubChem CID55418395
Molecular FormulaC17H16ClFN2O5S
Molecular Weight414.84 g/mol
Exact Mass414.05
IUPAC Name[1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 3-(methanesulfonamido)benzoate
SMILESCC(OC(=O)c1cccc(NS(C)(=O)=O)c1)C(=O)Nc1ccc(Cl)cc1F
InChIInChI=1S/C17H16ClFN2O5S/c1-10(16(22)20-15-7-6-12(18)9-14(15)19)26-17(23)11-4-3-5-13(8-11)21-27(2,24)25/h3-10,21H,1-2H3,(H,20,22)
InChIKeyRCMSJUYJSOWQOT-UHFFFAOYSA-N
XLogP3.03
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.84
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 3-(methanesulfonamido)benzoate
CID 16567077
[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-(methanesulfonamido)benzoate
CID 4876899
[1-(2-acetylanilino)-1-oxopropan-2-yl] 3-(methanesulfonamido)benzoate
CID 16567085
[1-(carbamoylamino)-1-oxopropan-2-yl] 3-(methanesulfonamido)benzoate
CID 16543131
[(2S)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] quinoxaline-6-carboxylate
CID 8890043
[(2R)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
CID 8976552
[(2R)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 3-(carbamoylamino)benzoate
CID 8803895
[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-(methylsulfonylmethyl)benzoate
CID 55423609
[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate
CID 2605664
[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-hydroxybenzoate
CID 41291578
[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-(cyclopropanecarbonylamino)benzoate
CID 55421802
[(2R)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 2-methyl-5-methylsulfonylbenzoate
CID 8577906

Frequently Asked Questions

What is the IUPAC name of [1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 3-(methanesulfonamido)benzoate?
The IUPAC name of [1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 3-(methanesulfonamido)benzoate (CID 55418395) is [1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 3-(methanesulfonamido)benzoate.
What is the SMILES notation for [1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 3-(methanesulfonamido)benzoate?
The canonical SMILES for [1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 3-(methanesulfonamido)benzoate is CC(OC(=O)c1cccc(NS(C)(=O)=O)c1)C(=O)Nc1ccc(Cl)cc1F.
What is the InChIKey of [1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 3-(methanesulfonamido)benzoate?
The InChIKey is RCMSJUYJSOWQOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClFN2O5S/c1-10(16(22)20-15-7-6-12(18)9-14(15)19)26-17(23)11-4-3-5-13(8-11)21-27(2,24)25/h3-10,21H,1-2H3,(H,20,22).
What are the key properties of [1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 3-(methanesulfonamido)benzoate?
[1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 3-(methanesulfonamido)benzoate has a molecular weight of 414.84 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 3-(methanesulfonamido)benzoate is sourced from PubChem (CID 55418395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).