(3-nitrophenyl)methyl 2-[(3,4-dichlorophenyl)sulfonylamino]acetate

C15H12Cl2N2O6S — CID 1319900

IUPAC(3-nitrophenyl)methyl 2-[(3,4-dichlorophenyl)sulfonylamino]acetate
SMILESO=C(CNS(=O)(=O)c1ccc(Cl)c(Cl)c1)OCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H12Cl2N2O6S/c16-13-5-4-12(7-14(13)17)26(23,24)18-8-15(20)25-9-10-2-1-3-11(6-10)19(21)22/h1-7,18H,8-9H2
InChIKeyHZMUUEZBKSGKQC-UHFFFAOYSA-N
MW419.24 g/mol
LogP2.92
Rot. Bonds7

About (3-nitrophenyl)methyl 2-[(3,4-dichlorophenyl)sulfonylamino]acetate

(3-nitrophenyl)methyl 2-[(3,4-dichlorophenyl)sulfonylamino]acetate (PubChem CID 1319900) has the molecular formula C15H12Cl2N2O6S and a molecular weight of 419.24 g/mol. Its IUPAC name is (3-nitrophenyl)methyl 2-[(3,4-dichlorophenyl)sulfonylamino]acetate.

Molecular Properties

Compound Name(3-nitrophenyl)methyl 2-[(3,4-dichlorophenyl)sulfonylamino]acetate
PubChem CID1319900
Molecular FormulaC15H12Cl2N2O6S
Molecular Weight419.24 g/mol
Exact Mass417.98
IUPAC Name(3-nitrophenyl)methyl 2-[(3,4-dichlorophenyl)sulfonylamino]acetate
SMILESO=C(CNS(=O)(=O)c1ccc(Cl)c(Cl)c1)OCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H12Cl2N2O6S/c16-13-5-4-12(7-14(13)17)26(23,24)18-8-15(20)25-9-10-2-1-3-11(6-10)19(21)22/h1-7,18H,8-9H2
InChIKeyHZMUUEZBKSGKQC-UHFFFAOYSA-N
XLogP2.92
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.24
LogP ≤ 52.92
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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Frequently Asked Questions

What is the IUPAC name of (3-nitrophenyl)methyl 2-[(3,4-dichlorophenyl)sulfonylamino]acetate?
The IUPAC name of (3-nitrophenyl)methyl 2-[(3,4-dichlorophenyl)sulfonylamino]acetate (CID 1319900) is (3-nitrophenyl)methyl 2-[(3,4-dichlorophenyl)sulfonylamino]acetate.
What is the SMILES notation for (3-nitrophenyl)methyl 2-[(3,4-dichlorophenyl)sulfonylamino]acetate?
The canonical SMILES for (3-nitrophenyl)methyl 2-[(3,4-dichlorophenyl)sulfonylamino]acetate is O=C(CNS(=O)(=O)c1ccc(Cl)c(Cl)c1)OCc1cccc([N+](=O)[O-])c1.
What is the InChIKey of (3-nitrophenyl)methyl 2-[(3,4-dichlorophenyl)sulfonylamino]acetate?
The InChIKey is HZMUUEZBKSGKQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl2N2O6S/c16-13-5-4-12(7-14(13)17)26(23,24)18-8-15(20)25-9-10-2-1-3-11(6-10)19(21)22/h1-7,18H,8-9H2.
What are the key properties of (3-nitrophenyl)methyl 2-[(3,4-dichlorophenyl)sulfonylamino]acetate?
(3-nitrophenyl)methyl 2-[(3,4-dichlorophenyl)sulfonylamino]acetate has a molecular weight of 419.24 g/mol, XLogP of 2.92, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-nitrophenyl)methyl 2-[(3,4-dichlorophenyl)sulfonylamino]acetate is sourced from PubChem (CID 1319900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).