propan-2-yl 3-[(2-bromo-5-sulfamoylbenzoyl)amino]-3-phenylpropanoate

C19H21BrN2O5S — CID 55439935

IUPACpropan-2-yl 3-[(2-bromo-5-sulfamoylbenzoyl)amino]-3-phenylpropanoate
SMILESCC(C)OC(=O)CC(NC(=O)c1cc(S(N)(=O)=O)ccc1Br)c1ccccc1
InChIInChI=1S/C19H21BrN2O5S/c1-12(2)27-18(23)11-17(13-6-4-3-5-7-13)22-19(24)15-10-14(28(21,25)26)8-9-16(15)20/h3-10,12,17H,11H2,1-2H3,(H,22,24)(H2,21,25,26)
InChIKeyUWABVRJEVMCETE-UHFFFAOYSA-N
MW469.36 g/mol
LogP2.91
Rot. Bonds7

About propan-2-yl 3-[(2-bromo-5-sulfamoylbenzoyl)amino]-3-phenylpropanoate

propan-2-yl 3-[(2-bromo-5-sulfamoylbenzoyl)amino]-3-phenylpropanoate (PubChem CID 55439935) has the molecular formula C19H21BrN2O5S and a molecular weight of 469.36 g/mol. Its IUPAC name is propan-2-yl 3-[(2-bromo-5-sulfamoylbenzoyl)amino]-3-phenylpropanoate.

Molecular Properties

Compound Namepropan-2-yl 3-[(2-bromo-5-sulfamoylbenzoyl)amino]-3-phenylpropanoate
PubChem CID55439935
Molecular FormulaC19H21BrN2O5S
Molecular Weight469.36 g/mol
Exact Mass468.04
IUPAC Namepropan-2-yl 3-[(2-bromo-5-sulfamoylbenzoyl)amino]-3-phenylpropanoate
SMILESCC(C)OC(=O)CC(NC(=O)c1cc(S(N)(=O)=O)ccc1Br)c1ccccc1
InChIInChI=1S/C19H21BrN2O5S/c1-12(2)27-18(23)11-17(13-6-4-3-5-7-13)22-19(24)15-10-14(28(21,25)26)8-9-16(15)20/h3-10,12,17H,11H2,1-2H3,(H,22,24)(H2,21,25,26)
InChIKeyUWABVRJEVMCETE-UHFFFAOYSA-N
XLogP2.91
TPSA115.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.36
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-bromo-N-(1-phenylbutyl)-5-sulfamoylbenzamide
CID 42940472
propan-2-yl 3-[[3-(methylsulfamoyl)benzoyl]amino]-3-phenylpropanoate
CID 46483453
[(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] (3S)-3-benzamido-3-phenylpropanoate
CID 26384443
2-bromo-N-(5-methylhexan-2-yl)-5-sulfamoylbenzamide
CID 42940827
propan-2-yl 3-[(2-methyl-5-methylsulfanylbenzoyl)amino]-3-phenylpropanoate
CID 55532937
propan-2-yl 3-[(2-aminoacetyl)amino]-3-phenylpropanoate;hydrochloride
CID 119274327
propan-2-yl 3-[(3-methyl-2-nitrobenzoyl)amino]-3-phenylpropanoate
CID 46698905
propan-2-yl (3R)-3-[[3-(methylsulfonylmethyl)benzoyl]amino]-3-phenylpropanoate
CID 26975678
2-bromo-N-(1-cyclobutylethyl)-5-sulfamoylbenzamide
CID 115769124
propan-2-yl 3-[[4-(4-carbamoylphenoxy)benzoyl]amino]-3-phenylpropanoate
CID 56545987
propan-2-yl 3-[(3-methylthiophene-2-carbonyl)amino]-3-phenylpropanoate
CID 46657556
propan-2-yl 3-(2H-benzotriazole-5-carbonylamino)-3-phenylpropanoate
CID 55464119

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[(2-bromo-5-sulfamoylbenzoyl)amino]-3-phenylpropanoate?
The IUPAC name of propan-2-yl 3-[(2-bromo-5-sulfamoylbenzoyl)amino]-3-phenylpropanoate (CID 55439935) is propan-2-yl 3-[(2-bromo-5-sulfamoylbenzoyl)amino]-3-phenylpropanoate.
What is the SMILES notation for propan-2-yl 3-[(2-bromo-5-sulfamoylbenzoyl)amino]-3-phenylpropanoate?
The canonical SMILES for propan-2-yl 3-[(2-bromo-5-sulfamoylbenzoyl)amino]-3-phenylpropanoate is CC(C)OC(=O)CC(NC(=O)c1cc(S(N)(=O)=O)ccc1Br)c1ccccc1.
What is the InChIKey of propan-2-yl 3-[(2-bromo-5-sulfamoylbenzoyl)amino]-3-phenylpropanoate?
The InChIKey is UWABVRJEVMCETE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN2O5S/c1-12(2)27-18(23)11-17(13-6-4-3-5-7-13)22-19(24)15-10-14(28(21,25)26)8-9-16(15)20/h3-10,12,17H,11H2,1-2H3,(H,22,24)(H2,21,25,26).
What are the key properties of propan-2-yl 3-[(2-bromo-5-sulfamoylbenzoyl)amino]-3-phenylpropanoate?
propan-2-yl 3-[(2-bromo-5-sulfamoylbenzoyl)amino]-3-phenylpropanoate has a molecular weight of 469.36 g/mol, XLogP of 2.91, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[(2-bromo-5-sulfamoylbenzoyl)amino]-3-phenylpropanoate is sourced from PubChem (CID 55439935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).