[1-(4-bromoanilino)-1-oxopropan-2-yl] 3-(cyclopropylsulfamoyl)benzoate

C19H19BrN2O5S — CID 46809117

IUPAC[1-(4-bromoanilino)-1-oxopropan-2-yl] 3-(cyclopropylsulfamoyl)benzoate
SMILESCC(OC(=O)c1cccc(S(=O)(=O)NC2CC2)c1)C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C19H19BrN2O5S/c1-12(18(23)21-15-7-5-14(20)6-8-15)27-19(24)13-3-2-4-17(11-13)28(25,26)22-16-9-10-16/h2-8,11-12,16,22H,9-10H2,1H3,(H,21,23)
InChIKeyKBFSTULPIFFMPQ-UHFFFAOYSA-N
MW467.34 g/mol
LogP3.07
Rot. Bonds7

About [1-(4-bromoanilino)-1-oxopropan-2-yl] 3-(cyclopropylsulfamoyl)benzoate

[1-(4-bromoanilino)-1-oxopropan-2-yl] 3-(cyclopropylsulfamoyl)benzoate (PubChem CID 46809117) has the molecular formula C19H19BrN2O5S and a molecular weight of 467.34 g/mol. Its IUPAC name is [1-(4-bromoanilino)-1-oxopropan-2-yl] 3-(cyclopropylsulfamoyl)benzoate.

Molecular Properties

Compound Name[1-(4-bromoanilino)-1-oxopropan-2-yl] 3-(cyclopropylsulfamoyl)benzoate
PubChem CID46809117
Molecular FormulaC19H19BrN2O5S
Molecular Weight467.34 g/mol
Exact Mass466.02
IUPAC Name[1-(4-bromoanilino)-1-oxopropan-2-yl] 3-(cyclopropylsulfamoyl)benzoate
SMILESCC(OC(=O)c1cccc(S(=O)(=O)NC2CC2)c1)C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C19H19BrN2O5S/c1-12(18(23)21-15-7-5-14(20)6-8-15)27-19(24)13-3-2-4-17(11-13)28(25,26)22-16-9-10-16/h2-8,11-12,16,22H,9-10H2,1H3,(H,21,23)
InChIKeyKBFSTULPIFFMPQ-UHFFFAOYSA-N
XLogP3.07
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.34
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [1-(4-bromoanilino)-1-oxopropan-2-yl] 3-(cyclopropylsulfamoyl)benzoate with MolForge

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Related Compounds

[1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 3-(cyclopropylsulfamoyl)benzoate
CID 46809147
[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 3-hydroxybenzoate
CID 7890211
[1-(4-ethylphenyl)-1-oxopropan-2-yl] 3-(cyclopropylsulfamoyl)benzoate
CID 43025432
[1-(4-bromoanilino)-1-oxopropan-2-yl] 3-(methylsulfonylmethyl)benzoate
CID 46825905
1-pyridin-4-ylethyl 3-(cyclopropylsulfamoyl)benzoate
CID 56793355
[1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 3-(cyclopropylsulfamoyl)benzoate
CID 46625737
N-[2-(4-bromoanilino)-2-oxoethyl]-3-(cyclopropylsulfamoyl)benzamide
CID 55879006
[(2R)-1-(4-bromoanilino)-1-oxopropan-2-yl] naphthalene-2-carboxylate
CID 7698066
[1-(cyclopropylamino)-1-oxopropan-2-yl] 4-[(4-bromophenyl)sulfonylamino]benzoate
CID 55314658
[1-(4-acetylanilino)-1-oxopropan-2-yl] 3-(ethylsulfamoyl)benzoate
CID 42900493
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 3-(tert-butylsulfamoyl)benzoate
CID 7975410
[1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-methylsulfonylbenzoate
CID 154754103

Frequently Asked Questions

What is the IUPAC name of [1-(4-bromoanilino)-1-oxopropan-2-yl] 3-(cyclopropylsulfamoyl)benzoate?
The IUPAC name of [1-(4-bromoanilino)-1-oxopropan-2-yl] 3-(cyclopropylsulfamoyl)benzoate (CID 46809117) is [1-(4-bromoanilino)-1-oxopropan-2-yl] 3-(cyclopropylsulfamoyl)benzoate.
What is the SMILES notation for [1-(4-bromoanilino)-1-oxopropan-2-yl] 3-(cyclopropylsulfamoyl)benzoate?
The canonical SMILES for [1-(4-bromoanilino)-1-oxopropan-2-yl] 3-(cyclopropylsulfamoyl)benzoate is CC(OC(=O)c1cccc(S(=O)(=O)NC2CC2)c1)C(=O)Nc1ccc(Br)cc1.
What is the InChIKey of [1-(4-bromoanilino)-1-oxopropan-2-yl] 3-(cyclopropylsulfamoyl)benzoate?
The InChIKey is KBFSTULPIFFMPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN2O5S/c1-12(18(23)21-15-7-5-14(20)6-8-15)27-19(24)13-3-2-4-17(11-13)28(25,26)22-16-9-10-16/h2-8,11-12,16,22H,9-10H2,1H3,(H,21,23).
What are the key properties of [1-(4-bromoanilino)-1-oxopropan-2-yl] 3-(cyclopropylsulfamoyl)benzoate?
[1-(4-bromoanilino)-1-oxopropan-2-yl] 3-(cyclopropylsulfamoyl)benzoate has a molecular weight of 467.34 g/mol, XLogP of 3.07, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-bromoanilino)-1-oxopropan-2-yl] 3-(cyclopropylsulfamoyl)benzoate is sourced from PubChem (CID 46809117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).