3-[[4-(diethylamino)-2-methylphenyl]sulfamoyl]benzoic acid

C18H22N2O4S — CID 25043576

IUPAC3-[[4-(diethylamino)-2-methylphenyl]sulfamoyl]benzoic acid
SMILESCCN(CC)c1ccc(NS(=O)(=O)c2cccc(C(=O)O)c2)c(C)c1
InChIInChI=1S/C18H22N2O4S/c1-4-20(5-2)15-9-10-17(13(3)11-15)19-25(23,24)16-8-6-7-14(12-16)18(21)22/h6-12,19H,4-5H2,1-3H3,(H,21,22)
InChIKeyCIVMHJZRWCOPGZ-UHFFFAOYSA-N
MW362.45 g/mol
LogP3.34
Rot. Bonds7

About 3-[[4-(diethylamino)-2-methylphenyl]sulfamoyl]benzoic acid

3-[[4-(diethylamino)-2-methylphenyl]sulfamoyl]benzoic acid (PubChem CID 25043576) has the molecular formula C18H22N2O4S and a molecular weight of 362.45 g/mol. Its IUPAC name is 3-[[4-(diethylamino)-2-methylphenyl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-(diethylamino)-2-methylphenyl]sulfamoyl]benzoic acid
PubChem CID25043576
Molecular FormulaC18H22N2O4S
Molecular Weight362.45 g/mol
Exact Mass362.13
IUPAC Name3-[[4-(diethylamino)-2-methylphenyl]sulfamoyl]benzoic acid
SMILESCCN(CC)c1ccc(NS(=O)(=O)c2cccc(C(=O)O)c2)c(C)c1
InChIInChI=1S/C18H22N2O4S/c1-4-20(5-2)15-9-10-17(13(3)11-15)19-25(23,24)16-8-6-7-14(12-16)18(21)22/h6-12,19H,4-5H2,1-3H3,(H,21,22)
InChIKeyCIVMHJZRWCOPGZ-UHFFFAOYSA-N
XLogP3.34
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

4-tert-butyl-N-[4-(diethylamino)-2-methylphenyl]benzenesulfonamide
CID 1020031
N,N-diethyl-3-[(2-methylphenyl)sulfamoyl]benzamide
CID 109065077
N-[2-(benzenesulfonamido)-5-(diethylamino)phenyl]acetamide
CID 71429536
3-[(3-methyl-4-pyridinyl)sulfamoyl]benzoic acid
CID 63672038
N-[4-(diethylamino)-2-methylphenyl]-4-propan-2-ylbenzenesulfonamide
CID 3535359
3-[(5-bromo-2-methylphenyl)sulfamoyl]benzoic acid
CID 43715694
N-[4-(diethylamino)-2-methylphenyl]naphthalene-1-sulfonamide
CID 3863600
3-[(5-chloro-2-methylphenyl)sulfamoyl]benzoic acid
CID 8504645
3-[[3-(diethylsulfamoyl)-4-methylphenyl]sulfamoyl]benzoic acid
CID 3917866
4-(diethylamino)-3-[(4-methylphenyl)sulfonylamino]benzoic acid
CID 50767053
3-[(6-bromo-2-methyl-3-pyridinyl)sulfamoyl]benzoic acid
CID 103907841
3-[(2,4-dimethylphenyl)sulfamoyl]-N-propylbenzamide
CID 109062045

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(diethylamino)-2-methylphenyl]sulfamoyl]benzoic acid?
The IUPAC name of 3-[[4-(diethylamino)-2-methylphenyl]sulfamoyl]benzoic acid (CID 25043576) is 3-[[4-(diethylamino)-2-methylphenyl]sulfamoyl]benzoic acid.
What is the SMILES notation for 3-[[4-(diethylamino)-2-methylphenyl]sulfamoyl]benzoic acid?
The canonical SMILES for 3-[[4-(diethylamino)-2-methylphenyl]sulfamoyl]benzoic acid is CCN(CC)c1ccc(NS(=O)(=O)c2cccc(C(=O)O)c2)c(C)c1.
What is the InChIKey of 3-[[4-(diethylamino)-2-methylphenyl]sulfamoyl]benzoic acid?
The InChIKey is CIVMHJZRWCOPGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4S/c1-4-20(5-2)15-9-10-17(13(3)11-15)19-25(23,24)16-8-6-7-14(12-16)18(21)22/h6-12,19H,4-5H2,1-3H3,(H,21,22).
What are the key properties of 3-[[4-(diethylamino)-2-methylphenyl]sulfamoyl]benzoic acid?
3-[[4-(diethylamino)-2-methylphenyl]sulfamoyl]benzoic acid has a molecular weight of 362.45 g/mol, XLogP of 3.34, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(diethylamino)-2-methylphenyl]sulfamoyl]benzoic acid is sourced from PubChem (CID 25043576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).