[1-(cyclopropylamino)-1-oxopropan-2-yl] 4-[(4-bromophenyl)sulfonylamino]benzoate

C19H19BrN2O5S — CID 55314658

IUPAC[1-(cyclopropylamino)-1-oxopropan-2-yl] 4-[(4-bromophenyl)sulfonylamino]benzoate
SMILESCC(OC(=O)c1ccc(NS(=O)(=O)c2ccc(Br)cc2)cc1)C(=O)NC1CC1
InChIInChI=1S/C19H19BrN2O5S/c1-12(18(23)21-15-8-9-15)27-19(24)13-2-6-16(7-3-13)22-28(25,26)17-10-4-14(20)5-11-17/h2-7,10-12,15,22H,8-9H2,1H3,(H,21,23)
InChIKeyDDIFSOCCJMYOKV-UHFFFAOYSA-N
MW467.34 g/mol
LogP3.07
Rot. Bonds7

About [1-(cyclopropylamino)-1-oxopropan-2-yl] 4-[(4-bromophenyl)sulfonylamino]benzoate

[1-(cyclopropylamino)-1-oxopropan-2-yl] 4-[(4-bromophenyl)sulfonylamino]benzoate (PubChem CID 55314658) has the molecular formula C19H19BrN2O5S and a molecular weight of 467.34 g/mol. Its IUPAC name is [1-(cyclopropylamino)-1-oxopropan-2-yl] 4-[(4-bromophenyl)sulfonylamino]benzoate.

Molecular Properties

Compound Name[1-(cyclopropylamino)-1-oxopropan-2-yl] 4-[(4-bromophenyl)sulfonylamino]benzoate
PubChem CID55314658
Molecular FormulaC19H19BrN2O5S
Molecular Weight467.34 g/mol
Exact Mass466.02
IUPAC Name[1-(cyclopropylamino)-1-oxopropan-2-yl] 4-[(4-bromophenyl)sulfonylamino]benzoate
SMILESCC(OC(=O)c1ccc(NS(=O)(=O)c2ccc(Br)cc2)cc1)C(=O)NC1CC1
InChIInChI=1S/C19H19BrN2O5S/c1-12(18(23)21-15-8-9-15)27-19(24)13-2-6-16(7-3-13)22-28(25,26)17-10-4-14(20)5-11-17/h2-7,10-12,15,22H,8-9H2,1H3,(H,21,23)
InChIKeyDDIFSOCCJMYOKV-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-(cyclopropylamino)-1-oxopropan-2-yl] 4-[(4-bromophenyl)sulfonylamino]benzoate with MolForge

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Related Compounds

[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-[(4-methylphenyl)sulfamoyl]benzoate
CID 7247773
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-(phenylsulfamoyl)benzoate
CID 7247776
[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] 4-[[(2S)-butan-2-yl]sulfamoyl]benzoate
CID 8954900
[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] 4-[[(2R)-butan-2-yl]sulfamoyl]benzoate
CID 8954903
[1-(cyclohexylamino)-1-oxopropan-2-yl] 4-[(2,5-dimethylphenyl)sulfonylamino]benzoate
CID 24530569
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-piperidin-1-ylsulfonylbenzoate
CID 7377094
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-(azepan-1-ylsulfonyl)benzoate
CID 7377150
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-(prop-2-enylsulfamoyl)benzoate
CID 7828392
[1-(4-bromoanilino)-1-oxopropan-2-yl] 3-(cyclopropylsulfamoyl)benzoate
CID 46809117
[1-(cyclohexylamino)-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate
CID 18080217
[1-(cyclohexylamino)-1-oxopropan-2-yl] 4-acetamidobenzoate
CID 17483187
[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] 4-(prop-2-enylsulfamoyl)benzoate
CID 8955010

Frequently Asked Questions

What is the IUPAC name of [1-(cyclopropylamino)-1-oxopropan-2-yl] 4-[(4-bromophenyl)sulfonylamino]benzoate?
The IUPAC name of [1-(cyclopropylamino)-1-oxopropan-2-yl] 4-[(4-bromophenyl)sulfonylamino]benzoate (CID 55314658) is [1-(cyclopropylamino)-1-oxopropan-2-yl] 4-[(4-bromophenyl)sulfonylamino]benzoate.
What is the SMILES notation for [1-(cyclopropylamino)-1-oxopropan-2-yl] 4-[(4-bromophenyl)sulfonylamino]benzoate?
The canonical SMILES for [1-(cyclopropylamino)-1-oxopropan-2-yl] 4-[(4-bromophenyl)sulfonylamino]benzoate is CC(OC(=O)c1ccc(NS(=O)(=O)c2ccc(Br)cc2)cc1)C(=O)NC1CC1.
What is the InChIKey of [1-(cyclopropylamino)-1-oxopropan-2-yl] 4-[(4-bromophenyl)sulfonylamino]benzoate?
The InChIKey is DDIFSOCCJMYOKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN2O5S/c1-12(18(23)21-15-8-9-15)27-19(24)13-2-6-16(7-3-13)22-28(25,26)17-10-4-14(20)5-11-17/h2-7,10-12,15,22H,8-9H2,1H3,(H,21,23).
What are the key properties of [1-(cyclopropylamino)-1-oxopropan-2-yl] 4-[(4-bromophenyl)sulfonylamino]benzoate?
[1-(cyclopropylamino)-1-oxopropan-2-yl] 4-[(4-bromophenyl)sulfonylamino]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-(cyclopropylamino)-1-oxopropan-2-yl] 4-[(4-bromophenyl)sulfonylamino]benzoate is sourced from PubChem (CID 55314658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).