propan-2-yl 3-[(3-bromophenyl)sulfonylamino]-3-(2-nitrophenyl)propanoate

C18H19BrN2O6S — CID 55434691

IUPACpropan-2-yl 3-[(3-bromophenyl)sulfonylamino]-3-(2-nitrophenyl)propanoate
SMILESCC(C)OC(=O)CC(NS(=O)(=O)c1cccc(Br)c1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H19BrN2O6S/c1-12(2)27-18(22)11-16(15-8-3-4-9-17(15)21(23)24)20-28(25,26)14-7-5-6-13(19)10-14/h3-10,12,16,20H,11H2,1-2H3
InChIKeyRBJYHVNXPIUETD-UHFFFAOYSA-N
MW471.33 g/mol
LogP3.72
Rot. Bonds8

About propan-2-yl 3-[(3-bromophenyl)sulfonylamino]-3-(2-nitrophenyl)propanoate

propan-2-yl 3-[(3-bromophenyl)sulfonylamino]-3-(2-nitrophenyl)propanoate (PubChem CID 55434691) has the molecular formula C18H19BrN2O6S and a molecular weight of 471.33 g/mol. Its IUPAC name is propan-2-yl 3-[(3-bromophenyl)sulfonylamino]-3-(2-nitrophenyl)propanoate.

Molecular Properties

Compound Namepropan-2-yl 3-[(3-bromophenyl)sulfonylamino]-3-(2-nitrophenyl)propanoate
PubChem CID55434691
Molecular FormulaC18H19BrN2O6S
Molecular Weight471.33 g/mol
Exact Mass470.01
IUPAC Namepropan-2-yl 3-[(3-bromophenyl)sulfonylamino]-3-(2-nitrophenyl)propanoate
SMILESCC(C)OC(=O)CC(NS(=O)(=O)c1cccc(Br)c1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H19BrN2O6S/c1-12(2)27-18(22)11-16(15-8-3-4-9-17(15)21(23)24)20-28(25,26)14-7-5-6-13(19)10-14/h3-10,12,16,20H,11H2,1-2H3
InChIKeyRBJYHVNXPIUETD-UHFFFAOYSA-N
XLogP3.72
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.33
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl 3-(naphthalen-2-ylsulfonylamino)-3-(2-nitrophenyl)propanoate
CID 55434667
propan-2-yl 3-[(2-bromophenyl)sulfonylamino]-3-(2-nitrophenyl)propanoate
CID 55434709
propan-2-yl 3-[(2-bromo-4-methylphenyl)sulfonylamino]-3-(2-nitrophenyl)propanoate
CID 55564872
propan-2-yl 3-[(8-methylquinolin-5-yl)sulfonylamino]-3-(2-nitrophenyl)propanoate
CID 55559490
propan-2-yl 3-acetamido-3-(2-nitrophenyl)propanoate
CID 43033972
propan-2-yl 3-[[4-(methoxysulfamoyl)benzoyl]amino]-3-(2-nitrophenyl)propanoate
CID 55821463
propan-2-yl 3-[[1-methyl-4-(methylsulfamoyl)pyrrole-2-carbonyl]amino]-3-(2-nitrophenyl)propanoate
CID 55471990
propan-2-yl 3-[(3-methylpiperidin-1-yl)sulfonylamino]-3-(2-nitrophenyl)propanoate
CID 55598475
propan-2-yl 3-[(5-methylthiophene-2-carbonyl)amino]-3-(2-nitrophenyl)propanoate
CID 51257124
propan-2-yl 3-[(3-amino-3-phenylpropanoyl)amino]-3-(2-nitrophenyl)propanoate
CID 119949158
propan-2-yl 3-[(2,5-dichlorobenzoyl)amino]-3-(2-nitrophenyl)propanoate
CID 46637762
propan-2-yl 3-[(4-methoxybenzoyl)amino]-3-(2-nitrophenyl)propanoate
CID 46637872

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[(3-bromophenyl)sulfonylamino]-3-(2-nitrophenyl)propanoate?
The IUPAC name of propan-2-yl 3-[(3-bromophenyl)sulfonylamino]-3-(2-nitrophenyl)propanoate (CID 55434691) is propan-2-yl 3-[(3-bromophenyl)sulfonylamino]-3-(2-nitrophenyl)propanoate.
What is the SMILES notation for propan-2-yl 3-[(3-bromophenyl)sulfonylamino]-3-(2-nitrophenyl)propanoate?
The canonical SMILES for propan-2-yl 3-[(3-bromophenyl)sulfonylamino]-3-(2-nitrophenyl)propanoate is CC(C)OC(=O)CC(NS(=O)(=O)c1cccc(Br)c1)c1ccccc1[N+](=O)[O-].
What is the InChIKey of propan-2-yl 3-[(3-bromophenyl)sulfonylamino]-3-(2-nitrophenyl)propanoate?
The InChIKey is RBJYHVNXPIUETD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2O6S/c1-12(2)27-18(22)11-16(15-8-3-4-9-17(15)21(23)24)20-28(25,26)14-7-5-6-13(19)10-14/h3-10,12,16,20H,11H2,1-2H3.
What are the key properties of propan-2-yl 3-[(3-bromophenyl)sulfonylamino]-3-(2-nitrophenyl)propanoate?
propan-2-yl 3-[(3-bromophenyl)sulfonylamino]-3-(2-nitrophenyl)propanoate has a molecular weight of 471.33 g/mol, XLogP of 3.72, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[(3-bromophenyl)sulfonylamino]-3-(2-nitrophenyl)propanoate is sourced from PubChem (CID 55434691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).