5-(diethylsulfamoyl)-2-methoxy-3-nitrobenzoic acid

C12H16N2O7S — CID 139918878

IUPAC5-(diethylsulfamoyl)-2-methoxy-3-nitrobenzoic acid
SMILESCCN(CC)S(=O)(=O)c1cc(C(=O)O)c(OC)c([N+](=O)[O-])c1
InChIInChI=1S/C12H16N2O7S/c1-4-13(5-2)22(19,20)8-6-9(12(15)16)11(21-3)10(7-8)14(17)18/h6-7H,4-5H2,1-3H3,(H,15,16)
InChIKeyNMCICNABCDPQBI-UHFFFAOYSA-N
MW332.33 g/mol
LogP1.33
Rot. Bonds7

About 5-(diethylsulfamoyl)-2-methoxy-3-nitrobenzoic acid

5-(diethylsulfamoyl)-2-methoxy-3-nitrobenzoic acid (PubChem CID 139918878) has the molecular formula C12H16N2O7S and a molecular weight of 332.33 g/mol. Its IUPAC name is 5-(diethylsulfamoyl)-2-methoxy-3-nitrobenzoic acid.

Molecular Properties

Compound Name5-(diethylsulfamoyl)-2-methoxy-3-nitrobenzoic acid
PubChem CID139918878
Molecular FormulaC12H16N2O7S
Molecular Weight332.33 g/mol
Exact Mass332.07
IUPAC Name5-(diethylsulfamoyl)-2-methoxy-3-nitrobenzoic acid
SMILESCCN(CC)S(=O)(=O)c1cc(C(=O)O)c(OC)c([N+](=O)[O-])c1
InChIInChI=1S/C12H16N2O7S/c1-4-13(5-2)22(19,20)8-6-9(12(15)16)11(21-3)10(7-8)14(17)18/h6-7H,4-5H2,1-3H3,(H,15,16)
InChIKeyNMCICNABCDPQBI-UHFFFAOYSA-N
XLogP1.33
TPSA127.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.33
LogP ≤ 51.33
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 5-(diethylsulfamoyl)-2-methoxy-3-nitrobenzoic acid?
The IUPAC name of 5-(diethylsulfamoyl)-2-methoxy-3-nitrobenzoic acid (CID 139918878) is 5-(diethylsulfamoyl)-2-methoxy-3-nitrobenzoic acid.
What is the SMILES notation for 5-(diethylsulfamoyl)-2-methoxy-3-nitrobenzoic acid?
The canonical SMILES for 5-(diethylsulfamoyl)-2-methoxy-3-nitrobenzoic acid is CCN(CC)S(=O)(=O)c1cc(C(=O)O)c(OC)c([N+](=O)[O-])c1.
What is the InChIKey of 5-(diethylsulfamoyl)-2-methoxy-3-nitrobenzoic acid?
The InChIKey is NMCICNABCDPQBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O7S/c1-4-13(5-2)22(19,20)8-6-9(12(15)16)11(21-3)10(7-8)14(17)18/h6-7H,4-5H2,1-3H3,(H,15,16).
What are the key properties of 5-(diethylsulfamoyl)-2-methoxy-3-nitrobenzoic acid?
5-(diethylsulfamoyl)-2-methoxy-3-nitrobenzoic acid has a molecular weight of 332.33 g/mol, XLogP of 1.33, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(diethylsulfamoyl)-2-methoxy-3-nitrobenzoic acid is sourced from PubChem (CID 139918878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).