dimethyl 5-[(3-amino-4-chlorophenyl)sulfonylamino]benzene-1,3-dicarboxylate

C16H15ClN2O6S — CID 2863140

IUPACdimethyl 5-[(3-amino-4-chlorophenyl)sulfonylamino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NS(=O)(=O)c2ccc(Cl)c(N)c2)cc(C(=O)OC)c1
InChIInChI=1S/C16H15ClN2O6S/c1-24-15(20)9-5-10(16(21)25-2)7-11(6-9)19-26(22,23)12-3-4-13(17)14(18)8-12/h3-8,19H,18H2,1-2H3
InChIKeyDIDHQQYLPZFNET-UHFFFAOYSA-N
MW398.82 g/mol
LogP2.30
Rot. Bonds5

About dimethyl 5-[(3-amino-4-chlorophenyl)sulfonylamino]benzene-1,3-dicarboxylate

dimethyl 5-[(3-amino-4-chlorophenyl)sulfonylamino]benzene-1,3-dicarboxylate (PubChem CID 2863140) has the molecular formula C16H15ClN2O6S and a molecular weight of 398.82 g/mol. Its IUPAC name is dimethyl 5-[(3-amino-4-chlorophenyl)sulfonylamino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[(3-amino-4-chlorophenyl)sulfonylamino]benzene-1,3-dicarboxylate
PubChem CID2863140
Molecular FormulaC16H15ClN2O6S
Molecular Weight398.82 g/mol
Exact Mass398.03
IUPAC Namedimethyl 5-[(3-amino-4-chlorophenyl)sulfonylamino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NS(=O)(=O)c2ccc(Cl)c(N)c2)cc(C(=O)OC)c1
InChIInChI=1S/C16H15ClN2O6S/c1-24-15(20)9-5-10(16(21)25-2)7-11(6-9)19-26(22,23)12-3-4-13(17)14(18)8-12/h3-8,19H,18H2,1-2H3
InChIKeyDIDHQQYLPZFNET-UHFFFAOYSA-N
XLogP2.30
TPSA124.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.82
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[(3-amino-4-chlorophenyl)sulfonylamino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[(3-amino-4-chlorophenyl)sulfonylamino]benzene-1,3-dicarboxylate (CID 2863140) is dimethyl 5-[(3-amino-4-chlorophenyl)sulfonylamino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[(3-amino-4-chlorophenyl)sulfonylamino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[(3-amino-4-chlorophenyl)sulfonylamino]benzene-1,3-dicarboxylate is COC(=O)c1cc(NS(=O)(=O)c2ccc(Cl)c(N)c2)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[(3-amino-4-chlorophenyl)sulfonylamino]benzene-1,3-dicarboxylate?
The InChIKey is DIDHQQYLPZFNET-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O6S/c1-24-15(20)9-5-10(16(21)25-2)7-11(6-9)19-26(22,23)12-3-4-13(17)14(18)8-12/h3-8,19H,18H2,1-2H3.
What are the key properties of dimethyl 5-[(3-amino-4-chlorophenyl)sulfonylamino]benzene-1,3-dicarboxylate?
dimethyl 5-[(3-amino-4-chlorophenyl)sulfonylamino]benzene-1,3-dicarboxylate has a molecular weight of 398.82 g/mol, XLogP of 2.30, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[(3-amino-4-chlorophenyl)sulfonylamino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 2863140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).