2-[(2-chlorophenyl)methyl-(3-nitrophenyl)sulfonylamino]propanoic acid

C16H15ClN2O6S — CID 23645768

IUPAC2-[(2-chlorophenyl)methyl-(3-nitrophenyl)sulfonylamino]propanoic acid
SMILESCC(C(=O)O)N(Cc1ccccc1Cl)S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H15ClN2O6S/c1-11(16(20)21)18(10-12-5-2-3-8-15(12)17)26(24,25)14-7-4-6-13(9-14)19(22)23/h2-9,11H,10H2,1H3,(H,20,21)
InChIKeyNVLHSMCVXMAFOW-UHFFFAOYSA-N
MW398.82 g/mol
LogP2.91
Rot. Bonds7

About 2-[(2-chlorophenyl)methyl-(3-nitrophenyl)sulfonylamino]propanoic acid

2-[(2-chlorophenyl)methyl-(3-nitrophenyl)sulfonylamino]propanoic acid (PubChem CID 23645768) has the molecular formula C16H15ClN2O6S and a molecular weight of 398.82 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methyl-(3-nitrophenyl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methyl-(3-nitrophenyl)sulfonylamino]propanoic acid
PubChem CID23645768
Molecular FormulaC16H15ClN2O6S
Molecular Weight398.82 g/mol
Exact Mass398.03
IUPAC Name2-[(2-chlorophenyl)methyl-(3-nitrophenyl)sulfonylamino]propanoic acid
SMILESCC(C(=O)O)N(Cc1ccccc1Cl)S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H15ClN2O6S/c1-11(16(20)21)18(10-12-5-2-3-8-15(12)17)26(24,25)14-7-4-6-13(9-14)19(22)23/h2-9,11H,10H2,1H3,(H,20,21)
InChIKeyNVLHSMCVXMAFOW-UHFFFAOYSA-N
XLogP2.91
TPSA117.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.82
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methyl-(3-nitrophenyl)sulfonylamino]propanoic acid?
The IUPAC name of 2-[(2-chlorophenyl)methyl-(3-nitrophenyl)sulfonylamino]propanoic acid (CID 23645768) is 2-[(2-chlorophenyl)methyl-(3-nitrophenyl)sulfonylamino]propanoic acid.
What is the SMILES notation for 2-[(2-chlorophenyl)methyl-(3-nitrophenyl)sulfonylamino]propanoic acid?
The canonical SMILES for 2-[(2-chlorophenyl)methyl-(3-nitrophenyl)sulfonylamino]propanoic acid is CC(C(=O)O)N(Cc1ccccc1Cl)S(=O)(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-[(2-chlorophenyl)methyl-(3-nitrophenyl)sulfonylamino]propanoic acid?
The InChIKey is NVLHSMCVXMAFOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O6S/c1-11(16(20)21)18(10-12-5-2-3-8-15(12)17)26(24,25)14-7-4-6-13(9-14)19(22)23/h2-9,11H,10H2,1H3,(H,20,21).
What are the key properties of 2-[(2-chlorophenyl)methyl-(3-nitrophenyl)sulfonylamino]propanoic acid?
2-[(2-chlorophenyl)methyl-(3-nitrophenyl)sulfonylamino]propanoic acid has a molecular weight of 398.82 g/mol, XLogP of 2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methyl-(3-nitrophenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 23645768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).