propan-2-yl 3-(naphthalen-2-ylsulfonylamino)-3-(2-nitrophenyl)propanoate

C22H22N2O6S — CID 55434667

IUPACpropan-2-yl 3-(naphthalen-2-ylsulfonylamino)-3-(2-nitrophenyl)propanoate
SMILESCC(C)OC(=O)CC(NS(=O)(=O)c1ccc2ccccc2c1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C22H22N2O6S/c1-15(2)30-22(25)14-20(19-9-5-6-10-21(19)24(26)27)23-31(28,29)18-12-11-16-7-3-4-8-17(16)13-18/h3-13,15,20,23H,14H2,1-2H3
InChIKeyMXYMBVLSHXNGGT-UHFFFAOYSA-N
MW442.49 g/mol
LogP4.11
Rot. Bonds8

About propan-2-yl 3-(naphthalen-2-ylsulfonylamino)-3-(2-nitrophenyl)propanoate

propan-2-yl 3-(naphthalen-2-ylsulfonylamino)-3-(2-nitrophenyl)propanoate (PubChem CID 55434667) has the molecular formula C22H22N2O6S and a molecular weight of 442.49 g/mol. Its IUPAC name is propan-2-yl 3-(naphthalen-2-ylsulfonylamino)-3-(2-nitrophenyl)propanoate.

Molecular Properties

Compound Namepropan-2-yl 3-(naphthalen-2-ylsulfonylamino)-3-(2-nitrophenyl)propanoate
PubChem CID55434667
Molecular FormulaC22H22N2O6S
Molecular Weight442.49 g/mol
Exact Mass442.12
IUPAC Namepropan-2-yl 3-(naphthalen-2-ylsulfonylamino)-3-(2-nitrophenyl)propanoate
SMILESCC(C)OC(=O)CC(NS(=O)(=O)c1ccc2ccccc2c1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C22H22N2O6S/c1-15(2)30-22(25)14-20(19-9-5-6-10-21(19)24(26)27)23-31(28,29)18-12-11-16-7-3-4-8-17(16)13-18/h3-13,15,20,23H,14H2,1-2H3
InChIKeyMXYMBVLSHXNGGT-UHFFFAOYSA-N
XLogP4.11
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.49
LogP ≤ 54.11
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-[(3-bromophenyl)sulfonylamino]-3-(2-nitrophenyl)propanoate
CID 55434691
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-[(4-methoxybenzoyl)amino]-3-(2-nitrophenyl)propanoate
CID 46637872
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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-(naphthalen-2-ylsulfonylamino)-3-(2-nitrophenyl)propanoate?
The IUPAC name of propan-2-yl 3-(naphthalen-2-ylsulfonylamino)-3-(2-nitrophenyl)propanoate (CID 55434667) is propan-2-yl 3-(naphthalen-2-ylsulfonylamino)-3-(2-nitrophenyl)propanoate.
What is the SMILES notation for propan-2-yl 3-(naphthalen-2-ylsulfonylamino)-3-(2-nitrophenyl)propanoate?
The canonical SMILES for propan-2-yl 3-(naphthalen-2-ylsulfonylamino)-3-(2-nitrophenyl)propanoate is CC(C)OC(=O)CC(NS(=O)(=O)c1ccc2ccccc2c1)c1ccccc1[N+](=O)[O-].
What is the InChIKey of propan-2-yl 3-(naphthalen-2-ylsulfonylamino)-3-(2-nitrophenyl)propanoate?
The InChIKey is MXYMBVLSHXNGGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O6S/c1-15(2)30-22(25)14-20(19-9-5-6-10-21(19)24(26)27)23-31(28,29)18-12-11-16-7-3-4-8-17(16)13-18/h3-13,15,20,23H,14H2,1-2H3.
What are the key properties of propan-2-yl 3-(naphthalen-2-ylsulfonylamino)-3-(2-nitrophenyl)propanoate?
propan-2-yl 3-(naphthalen-2-ylsulfonylamino)-3-(2-nitrophenyl)propanoate has a molecular weight of 442.49 g/mol, XLogP of 4.11, 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-(naphthalen-2-ylsulfonylamino)-3-(2-nitrophenyl)propanoate is sourced from PubChem (CID 55434667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).