dimethyl 5-[(4-chloro-3-nitrophenyl)sulfonylamino]benzene-1,3-dicarboxylate

C16H13ClN2O8S — CID 3341480

IUPACdimethyl 5-[(4-chloro-3-nitrophenyl)sulfonylamino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc(C(=O)OC)c1
InChIInChI=1S/C16H13ClN2O8S/c1-26-15(20)9-5-10(16(21)27-2)7-11(6-9)18-28(24,25)12-3-4-13(17)14(8-12)19(22)23/h3-8,18H,1-2H3
InChIKeyYMIWWZYIUKWVDW-UHFFFAOYSA-N
MW428.81 g/mol
LogP2.62
Rot. Bonds6

About dimethyl 5-[(4-chloro-3-nitrophenyl)sulfonylamino]benzene-1,3-dicarboxylate

dimethyl 5-[(4-chloro-3-nitrophenyl)sulfonylamino]benzene-1,3-dicarboxylate (PubChem CID 3341480) has the molecular formula C16H13ClN2O8S and a molecular weight of 428.81 g/mol. Its IUPAC name is dimethyl 5-[(4-chloro-3-nitrophenyl)sulfonylamino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[(4-chloro-3-nitrophenyl)sulfonylamino]benzene-1,3-dicarboxylate
PubChem CID3341480
Molecular FormulaC16H13ClN2O8S
Molecular Weight428.81 g/mol
Exact Mass428.01
IUPAC Namedimethyl 5-[(4-chloro-3-nitrophenyl)sulfonylamino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc(C(=O)OC)c1
InChIInChI=1S/C16H13ClN2O8S/c1-26-15(20)9-5-10(16(21)27-2)7-11(6-9)18-28(24,25)12-3-4-13(17)14(8-12)19(22)23/h3-8,18H,1-2H3
InChIKeyYMIWWZYIUKWVDW-UHFFFAOYSA-N
XLogP2.62
TPSA141.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.81
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 dimethyl 5-[(4-chloro-3-nitrophenyl)sulfonylamino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[(4-chloro-3-nitrophenyl)sulfonylamino]benzene-1,3-dicarboxylate (CID 3341480) is dimethyl 5-[(4-chloro-3-nitrophenyl)sulfonylamino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[(4-chloro-3-nitrophenyl)sulfonylamino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[(4-chloro-3-nitrophenyl)sulfonylamino]benzene-1,3-dicarboxylate is COC(=O)c1cc(NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[(4-chloro-3-nitrophenyl)sulfonylamino]benzene-1,3-dicarboxylate?
The InChIKey is YMIWWZYIUKWVDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O8S/c1-26-15(20)9-5-10(16(21)27-2)7-11(6-9)18-28(24,25)12-3-4-13(17)14(8-12)19(22)23/h3-8,18H,1-2H3.
What are the key properties of dimethyl 5-[(4-chloro-3-nitrophenyl)sulfonylamino]benzene-1,3-dicarboxylate?
dimethyl 5-[(4-chloro-3-nitrophenyl)sulfonylamino]benzene-1,3-dicarboxylate has a molecular weight of 428.81 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[(4-chloro-3-nitrophenyl)sulfonylamino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 3341480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).