2-(dimethylsulfamoyl)-4-(2-methoxyethylamino)benzoic acid

C12H18N2O5S — CID 175695004

IUPAC2-(dimethylsulfamoyl)-4-(2-methoxyethylamino)benzoic acid
SMILESCOCCNc1ccc(C(=O)O)c(S(=O)(=O)N(C)C)c1
InChIInChI=1S/C12H18N2O5S/c1-14(2)20(17,18)11-8-9(13-6-7-19-3)4-5-10(11)12(15)16/h4-5,8,13H,6-7H2,1-3H3,(H,15,16)
InChIKeyXOVHQDBCXCEGTE-UHFFFAOYSA-N
MW302.35 g/mol
LogP0.69
Rot. Bonds7

About 2-(dimethylsulfamoyl)-4-(2-methoxyethylamino)benzoic acid

2-(dimethylsulfamoyl)-4-(2-methoxyethylamino)benzoic acid (PubChem CID 175695004) has the molecular formula C12H18N2O5S and a molecular weight of 302.35 g/mol. Its IUPAC name is 2-(dimethylsulfamoyl)-4-(2-methoxyethylamino)benzoic acid.

Molecular Properties

Compound Name2-(dimethylsulfamoyl)-4-(2-methoxyethylamino)benzoic acid
PubChem CID175695004
Molecular FormulaC12H18N2O5S
Molecular Weight302.35 g/mol
Exact Mass302.09
IUPAC Name2-(dimethylsulfamoyl)-4-(2-methoxyethylamino)benzoic acid
SMILESCOCCNc1ccc(C(=O)O)c(S(=O)(=O)N(C)C)c1
InChIInChI=1S/C12H18N2O5S/c1-14(2)20(17,18)11-8-9(13-6-7-19-3)4-5-10(11)12(15)16/h4-5,8,13H,6-7H2,1-3H3,(H,15,16)
InChIKeyXOVHQDBCXCEGTE-UHFFFAOYSA-N
XLogP0.69
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(dimethylsulfamoyl)-4-(6,6,6-trifluorohexylamino)benzoic acid
CID 175695524
5-(dimethylsulfamoyl)-2-(3-methoxypropylamino)benzoic acid
CID 60658564
2-fluoro-4-(2-methoxyethylsulfamoylamino)benzoic acid
CID 114002122
4-amino-2-[3-methoxypropyl(methyl)sulfamoyl]benzoic acid
CID 102931220
2,3-difluoro-4-(2-methoxyethylamino)benzoic acid
CID 79837878
2-bromo-4-[(3-hydroxy-4-methoxybutyl)amino]benzoic acid
CID 114163848
4-amino-2-[2-methoxyethyl(propan-2-yl)sulfamoyl]benzoic acid
CID 102931550
2-[ethyl(1-methoxypropan-2-yl)sulfamoyl]-4-fluorobenzoic acid
CID 102919462
4-N-(2-methoxyethyl)benzene-1,4-diamine;sulfuric acid
CID 71375043
5-(dimethylsulfamoyl)-2-(2-ethoxyethylamino)benzoic acid
CID 60964537
2-amino-4-(2-methoxyethylamino)benzenesulfonamide
CID 79467385
4-[2-[2-methoxyethyl(methyl)amino]ethylamino]-N,N-dimethylbenzenesulfonamide
CID 62842954

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylsulfamoyl)-4-(2-methoxyethylamino)benzoic acid?
The IUPAC name of 2-(dimethylsulfamoyl)-4-(2-methoxyethylamino)benzoic acid (CID 175695004) is 2-(dimethylsulfamoyl)-4-(2-methoxyethylamino)benzoic acid.
What is the SMILES notation for 2-(dimethylsulfamoyl)-4-(2-methoxyethylamino)benzoic acid?
The canonical SMILES for 2-(dimethylsulfamoyl)-4-(2-methoxyethylamino)benzoic acid is COCCNc1ccc(C(=O)O)c(S(=O)(=O)N(C)C)c1.
What is the InChIKey of 2-(dimethylsulfamoyl)-4-(2-methoxyethylamino)benzoic acid?
The InChIKey is XOVHQDBCXCEGTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O5S/c1-14(2)20(17,18)11-8-9(13-6-7-19-3)4-5-10(11)12(15)16/h4-5,8,13H,6-7H2,1-3H3,(H,15,16).
What are the key properties of 2-(dimethylsulfamoyl)-4-(2-methoxyethylamino)benzoic acid?
2-(dimethylsulfamoyl)-4-(2-methoxyethylamino)benzoic acid has a molecular weight of 302.35 g/mol, XLogP of 0.69, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylsulfamoyl)-4-(2-methoxyethylamino)benzoic acid is sourced from PubChem (CID 175695004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).