propan-2-yl 3-[(2-bromo-4-methylphenyl)sulfonylamino]-3-(2-nitrophenyl)propanoate

C19H21BrN2O6S — CID 55564872

IUPACpropan-2-yl 3-[(2-bromo-4-methylphenyl)sulfonylamino]-3-(2-nitrophenyl)propanoate
SMILESCc1ccc(S(=O)(=O)NC(CC(=O)OC(C)C)c2ccccc2[N+](=O)[O-])c(Br)c1
InChIInChI=1S/C19H21BrN2O6S/c1-12(2)28-19(23)11-16(14-6-4-5-7-17(14)22(24)25)21-29(26,27)18-9-8-13(3)10-15(18)20/h4-10,12,16,21H,11H2,1-3H3
InChIKeyLGNADSLOSRTLBJ-UHFFFAOYSA-N
MW485.36 g/mol
LogP4.03
Rot. Bonds8

About propan-2-yl 3-[(2-bromo-4-methylphenyl)sulfonylamino]-3-(2-nitrophenyl)propanoate

propan-2-yl 3-[(2-bromo-4-methylphenyl)sulfonylamino]-3-(2-nitrophenyl)propanoate (PubChem CID 55564872) has the molecular formula C19H21BrN2O6S and a molecular weight of 485.36 g/mol. Its IUPAC name is propan-2-yl 3-[(2-bromo-4-methylphenyl)sulfonylamino]-3-(2-nitrophenyl)propanoate.

Molecular Properties

Compound Namepropan-2-yl 3-[(2-bromo-4-methylphenyl)sulfonylamino]-3-(2-nitrophenyl)propanoate
PubChem CID55564872
Molecular FormulaC19H21BrN2O6S
Molecular Weight485.36 g/mol
Exact Mass484.03
IUPAC Namepropan-2-yl 3-[(2-bromo-4-methylphenyl)sulfonylamino]-3-(2-nitrophenyl)propanoate
SMILESCc1ccc(S(=O)(=O)NC(CC(=O)OC(C)C)c2ccccc2[N+](=O)[O-])c(Br)c1
InChIInChI=1S/C19H21BrN2O6S/c1-12(2)28-19(23)11-16(14-6-4-5-7-17(14)22(24)25)21-29(26,27)18-9-8-13(3)10-15(18)20/h4-10,12,16,21H,11H2,1-3H3
InChIKeyLGNADSLOSRTLBJ-UHFFFAOYSA-N
XLogP4.03
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.36
LogP ≤ 54.03
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-[(2-bromophenyl)sulfonylamino]-3-(2-nitrophenyl)propanoate
CID 55434709
propan-2-yl 3-[(3-bromophenyl)sulfonylamino]-3-(2-nitrophenyl)propanoate
CID 55434691
propan-2-yl 3-(naphthalen-2-ylsulfonylamino)-3-(2-nitrophenyl)propanoate
CID 55434667
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 (3R)-3-[[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]carbamoylamino]-3-(2-nitrophenyl)propanoate
CID 40810469
propan-2-yl 3-[(5-methylthiophene-2-carbonyl)amino]-3-(2-nitrophenyl)propanoate
CID 51257124
propan-2-yl 3-[[1-methyl-4-(methylsulfamoyl)pyrrole-2-carbonyl]amino]-3-(2-nitrophenyl)propanoate
CID 55471990
propan-2-yl 3-[[4-(methoxysulfamoyl)benzoyl]amino]-3-(2-nitrophenyl)propanoate
CID 55821463
propan-2-yl 3-[(3-methylpiperidin-1-yl)sulfonylamino]-3-(2-nitrophenyl)propanoate
CID 55598475
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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[(2-bromo-4-methylphenyl)sulfonylamino]-3-(2-nitrophenyl)propanoate?
The IUPAC name of propan-2-yl 3-[(2-bromo-4-methylphenyl)sulfonylamino]-3-(2-nitrophenyl)propanoate (CID 55564872) is propan-2-yl 3-[(2-bromo-4-methylphenyl)sulfonylamino]-3-(2-nitrophenyl)propanoate.
What is the SMILES notation for propan-2-yl 3-[(2-bromo-4-methylphenyl)sulfonylamino]-3-(2-nitrophenyl)propanoate?
The canonical SMILES for propan-2-yl 3-[(2-bromo-4-methylphenyl)sulfonylamino]-3-(2-nitrophenyl)propanoate is Cc1ccc(S(=O)(=O)NC(CC(=O)OC(C)C)c2ccccc2[N+](=O)[O-])c(Br)c1.
What is the InChIKey of propan-2-yl 3-[(2-bromo-4-methylphenyl)sulfonylamino]-3-(2-nitrophenyl)propanoate?
The InChIKey is LGNADSLOSRTLBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN2O6S/c1-12(2)28-19(23)11-16(14-6-4-5-7-17(14)22(24)25)21-29(26,27)18-9-8-13(3)10-15(18)20/h4-10,12,16,21H,11H2,1-3H3.
What are the key properties of propan-2-yl 3-[(2-bromo-4-methylphenyl)sulfonylamino]-3-(2-nitrophenyl)propanoate?
propan-2-yl 3-[(2-bromo-4-methylphenyl)sulfonylamino]-3-(2-nitrophenyl)propanoate has a molecular weight of 485.36 g/mol, XLogP of 4.03, 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-[(2-bromo-4-methylphenyl)sulfonylamino]-3-(2-nitrophenyl)propanoate is sourced from PubChem (CID 55564872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).