3-[[4-(diethylamino)phenyl]sulfamoyl]-4-methylbenzoic acid

C18H22N2O4S — CID 8822368

IUPAC3-[[4-(diethylamino)phenyl]sulfamoyl]-4-methylbenzoic acid
SMILESCCN(CC)c1ccc(NS(=O)(=O)c2cc(C(=O)O)ccc2C)cc1
InChIInChI=1S/C18H22N2O4S/c1-4-20(5-2)16-10-8-15(9-11-16)19-25(23,24)17-12-14(18(21)22)7-6-13(17)3/h6-12,19H,4-5H2,1-3H3,(H,21,22)
InChIKeyDUCKNJMAKJRXCD-UHFFFAOYSA-N
MW362.45 g/mol
LogP3.34
Rot. Bonds7

About 3-[[4-(diethylamino)phenyl]sulfamoyl]-4-methylbenzoic acid

3-[[4-(diethylamino)phenyl]sulfamoyl]-4-methylbenzoic acid (PubChem CID 8822368) has the molecular formula C18H22N2O4S and a molecular weight of 362.45 g/mol. Its IUPAC name is 3-[[4-(diethylamino)phenyl]sulfamoyl]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[[4-(diethylamino)phenyl]sulfamoyl]-4-methylbenzoic acid
PubChem CID8822368
Molecular FormulaC18H22N2O4S
Molecular Weight362.45 g/mol
Exact Mass362.13
IUPAC Name3-[[4-(diethylamino)phenyl]sulfamoyl]-4-methylbenzoic acid
SMILESCCN(CC)c1ccc(NS(=O)(=O)c2cc(C(=O)O)ccc2C)cc1
InChIInChI=1S/C18H22N2O4S/c1-4-20(5-2)16-10-8-15(9-11-16)19-25(23,24)17-12-14(18(21)22)7-6-13(17)3/h6-12,19H,4-5H2,1-3H3,(H,21,22)
InChIKeyDUCKNJMAKJRXCD-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'}

Analyze 3-[[4-(diethylamino)phenyl]sulfamoyl]-4-methylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[4-(diethylamino)phenyl]sulfamoyl]-4,5-dimethylbenzoate
CID 9234909
3-[[4-(cyanomethyl)phenyl]sulfamoyl]-4-methylbenzoic acid
CID 37263775
4-chloro-N-[4-(diethylamino)phenyl]-2,5-dimethylbenzenesulfonamide
CID 3810600
4-[(5-amino-2-methylphenyl)sulfonylamino]benzoic acid
CID 14113757
4-[[3-[(4-chlorophenyl)sulfamoyl]-4-methylbenzoyl]amino]benzoic acid
CID 1144112
3-[[4-(diethylcarbamoyl)phenyl]sulfamoyl]-4,5-dimethylbenzoic acid
CID 7516649
3-(1,3-benzodioxol-5-ylsulfamoyl)-4-methylbenzoic acid
CID 8822258
4-[(2-methyl-5-propan-2-ylphenyl)sulfonylamino]benzoic acid
CID 50876036
N-(4-ethylphenyl)-4-methyl-3-(phenylsulfamoyl)benzamide
CID 1022025
4-methyl-3-[(5-methyl-3-pyridinyl)sulfamoyl]benzoic acid
CID 107584612
4-methoxy-3-[[3-[(4-methoxyphenyl)sulfamoyl]-4-methylphenyl]sulfamoyl]benzoic acid
CID 4005118
methyl 3-[[4-(diethylamino)phenyl]methylsulfamoyl]-4-methylbenzoate
CID 100515423

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(diethylamino)phenyl]sulfamoyl]-4-methylbenzoic acid?
The IUPAC name of 3-[[4-(diethylamino)phenyl]sulfamoyl]-4-methylbenzoic acid (CID 8822368) is 3-[[4-(diethylamino)phenyl]sulfamoyl]-4-methylbenzoic acid.
What is the SMILES notation for 3-[[4-(diethylamino)phenyl]sulfamoyl]-4-methylbenzoic acid?
The canonical SMILES for 3-[[4-(diethylamino)phenyl]sulfamoyl]-4-methylbenzoic acid is CCN(CC)c1ccc(NS(=O)(=O)c2cc(C(=O)O)ccc2C)cc1.
What is the InChIKey of 3-[[4-(diethylamino)phenyl]sulfamoyl]-4-methylbenzoic acid?
The InChIKey is DUCKNJMAKJRXCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4S/c1-4-20(5-2)16-10-8-15(9-11-16)19-25(23,24)17-12-14(18(21)22)7-6-13(17)3/h6-12,19H,4-5H2,1-3H3,(H,21,22).
What are the key properties of 3-[[4-(diethylamino)phenyl]sulfamoyl]-4-methylbenzoic acid?
3-[[4-(diethylamino)phenyl]sulfamoyl]-4-methylbenzoic 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)phenyl]sulfamoyl]-4-methylbenzoic acid is sourced from PubChem (CID 8822368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).