3-[[2-(4-methylphenyl)-2-oxoethyl]-(4-nitrophenyl)sulfonylamino]propanoic acid

C18H18N2O7S — CID 25102509

IUPAC3-[[2-(4-methylphenyl)-2-oxoethyl]-(4-nitrophenyl)sulfonylamino]propanoic acid
SMILESCc1ccc(C(=O)CN(CCC(=O)O)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C18H18N2O7S/c1-13-2-4-14(5-3-13)17(21)12-19(11-10-18(22)23)28(26,27)16-8-6-15(7-9-16)20(24)25/h2-9H,10-12H2,1H3,(H,22,23)
InChIKeyBSGAEVTZOQPKLG-UHFFFAOYSA-N
MW406.42 g/mol
LogP2.25
Rot. Bonds9

About 3-[[2-(4-methylphenyl)-2-oxoethyl]-(4-nitrophenyl)sulfonylamino]propanoic acid

3-[[2-(4-methylphenyl)-2-oxoethyl]-(4-nitrophenyl)sulfonylamino]propanoic acid (PubChem CID 25102509) has the molecular formula C18H18N2O7S and a molecular weight of 406.42 g/mol. Its IUPAC name is 3-[[2-(4-methylphenyl)-2-oxoethyl]-(4-nitrophenyl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name3-[[2-(4-methylphenyl)-2-oxoethyl]-(4-nitrophenyl)sulfonylamino]propanoic acid
PubChem CID25102509
Molecular FormulaC18H18N2O7S
Molecular Weight406.42 g/mol
Exact Mass406.08
IUPAC Name3-[[2-(4-methylphenyl)-2-oxoethyl]-(4-nitrophenyl)sulfonylamino]propanoic acid
SMILESCc1ccc(C(=O)CN(CCC(=O)O)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C18H18N2O7S/c1-13-2-4-14(5-3-13)17(21)12-19(11-10-18(22)23)28(26,27)16-8-6-15(7-9-16)20(24)25/h2-9H,10-12H2,1H3,(H,22,23)
InChIKeyBSGAEVTZOQPKLG-UHFFFAOYSA-N
XLogP2.25
TPSA134.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.42
LogP ≤ 52.25
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

3-[carboxymethyl-(4-nitrophenyl)sulfonylamino]propanoic acid
CID 175653547
3-[methyl-[2-(4-nitrophenyl)-2-oxoethyl]amino]propanoic acid
CID 82136255
4-methyl-N,N-diphenacylbenzenesulfonamide
CID 13015122
6-[2-carboxyethyl-(4-methylphenyl)sulfonylamino]hexanoic acid
CID 86217743
1-(4-methylphenyl)-2-(4-nitrophenyl)sulfonylethanone
CID 10969213
N-[[cyanomethyl-(4-methylphenyl)sulfonylamino]methyl]-4-nitrobenzamide
CID 23238012
2-[3-[carboxymethyl-(4-methylphenyl)sulfonylamino]propyl-(4-methylphenyl)sulfonylamino]acetic acid
CID 71676651
N-methyl-N-(4-methylphenyl)sulfonyl-4-nitrobenzamide
CID 138964828
3-[methyl-[2-(4-methylphenyl)-2-oxoethyl]amino]propanoic acid
CID 82136245
methyl 4-[(4-methoxy-4-oxobutyl)-(4-nitrophenyl)sulfonylamino]butanoate
CID 164875549
3-[ethyl-(3-nitrophenyl)sulfonylamino]propanoic acid
CID 61008749
4-[carboxymethyl-[(4-nitrophenyl)methyl]sulfamoyl]benzoic acid
CID 10715617

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-methylphenyl)-2-oxoethyl]-(4-nitrophenyl)sulfonylamino]propanoic acid?
The IUPAC name of 3-[[2-(4-methylphenyl)-2-oxoethyl]-(4-nitrophenyl)sulfonylamino]propanoic acid (CID 25102509) is 3-[[2-(4-methylphenyl)-2-oxoethyl]-(4-nitrophenyl)sulfonylamino]propanoic acid.
What is the SMILES notation for 3-[[2-(4-methylphenyl)-2-oxoethyl]-(4-nitrophenyl)sulfonylamino]propanoic acid?
The canonical SMILES for 3-[[2-(4-methylphenyl)-2-oxoethyl]-(4-nitrophenyl)sulfonylamino]propanoic acid is Cc1ccc(C(=O)CN(CCC(=O)O)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 3-[[2-(4-methylphenyl)-2-oxoethyl]-(4-nitrophenyl)sulfonylamino]propanoic acid?
The InChIKey is BSGAEVTZOQPKLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O7S/c1-13-2-4-14(5-3-13)17(21)12-19(11-10-18(22)23)28(26,27)16-8-6-15(7-9-16)20(24)25/h2-9H,10-12H2,1H3,(H,22,23).
What are the key properties of 3-[[2-(4-methylphenyl)-2-oxoethyl]-(4-nitrophenyl)sulfonylamino]propanoic acid?
3-[[2-(4-methylphenyl)-2-oxoethyl]-(4-nitrophenyl)sulfonylamino]propanoic acid has a molecular weight of 406.42 g/mol, XLogP of 2.25, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-methylphenyl)-2-oxoethyl]-(4-nitrophenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 25102509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).