(2-methoxy-5-nitrophenyl)methyl 2-bromo-5-sulfamoylbenzoate

C15H13BrN2O7S — CID 31682750

IUPAC(2-methoxy-5-nitrophenyl)methyl 2-bromo-5-sulfamoylbenzoate
SMILESCOc1ccc([N+](=O)[O-])cc1COC(=O)c1cc(S(N)(=O)=O)ccc1Br
InChIInChI=1S/C15H13BrN2O7S/c1-24-14-5-2-10(18(20)21)6-9(14)8-25-15(19)12-7-11(26(17,22)23)3-4-13(12)16/h2-7H,8H2,1H3,(H2,17,22,23)
InChIKeyLDCRONOWJRNRAC-UHFFFAOYSA-N
MW445.25 g/mol
LogP2.37
Rot. Bonds6

About (2-methoxy-5-nitrophenyl)methyl 2-bromo-5-sulfamoylbenzoate

(2-methoxy-5-nitrophenyl)methyl 2-bromo-5-sulfamoylbenzoate (PubChem CID 31682750) has the molecular formula C15H13BrN2O7S and a molecular weight of 445.25 g/mol. Its IUPAC name is (2-methoxy-5-nitrophenyl)methyl 2-bromo-5-sulfamoylbenzoate.

Molecular Properties

Compound Name(2-methoxy-5-nitrophenyl)methyl 2-bromo-5-sulfamoylbenzoate
PubChem CID31682750
Molecular FormulaC15H13BrN2O7S
Molecular Weight445.25 g/mol
Exact Mass443.96
IUPAC Name(2-methoxy-5-nitrophenyl)methyl 2-bromo-5-sulfamoylbenzoate
SMILESCOc1ccc([N+](=O)[O-])cc1COC(=O)c1cc(S(N)(=O)=O)ccc1Br
InChIInChI=1S/C15H13BrN2O7S/c1-24-14-5-2-10(18(20)21)6-9(14)8-25-15(19)12-7-11(26(17,22)23)3-4-13(12)16/h2-7H,8H2,1H3,(H2,17,22,23)
InChIKeyLDCRONOWJRNRAC-UHFFFAOYSA-N
XLogP2.37
TPSA138.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.25
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-methoxy-5-nitrophenyl)methyl 2-bromo-5-sulfamoylbenzoate?
The IUPAC name of (2-methoxy-5-nitrophenyl)methyl 2-bromo-5-sulfamoylbenzoate (CID 31682750) is (2-methoxy-5-nitrophenyl)methyl 2-bromo-5-sulfamoylbenzoate.
What is the SMILES notation for (2-methoxy-5-nitrophenyl)methyl 2-bromo-5-sulfamoylbenzoate?
The canonical SMILES for (2-methoxy-5-nitrophenyl)methyl 2-bromo-5-sulfamoylbenzoate is COc1ccc([N+](=O)[O-])cc1COC(=O)c1cc(S(N)(=O)=O)ccc1Br.
What is the InChIKey of (2-methoxy-5-nitrophenyl)methyl 2-bromo-5-sulfamoylbenzoate?
The InChIKey is LDCRONOWJRNRAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2O7S/c1-24-14-5-2-10(18(20)21)6-9(14)8-25-15(19)12-7-11(26(17,22)23)3-4-13(12)16/h2-7H,8H2,1H3,(H2,17,22,23).
What are the key properties of (2-methoxy-5-nitrophenyl)methyl 2-bromo-5-sulfamoylbenzoate?
(2-methoxy-5-nitrophenyl)methyl 2-bromo-5-sulfamoylbenzoate has a molecular weight of 445.25 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-5-nitrophenyl)methyl 2-bromo-5-sulfamoylbenzoate is sourced from PubChem (CID 31682750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).