3-[[4-(diethylamino)phenyl]sulfamoyl]-4,5-dimethylbenzoate

C19H23N2O4S- — CID 9234909

IUPAC3-[[4-(diethylamino)phenyl]sulfamoyl]-4,5-dimethylbenzoate
SMILESCCN(CC)c1ccc(NS(=O)(=O)c2cc(C(=O)[O-])cc(C)c2C)cc1
InChIInChI=1S/C19H24N2O4S/c1-5-21(6-2)17-9-7-16(8-10-17)20-26(24,25)18-12-15(19(22)23)11-13(3)14(18)4/h7-12,20H,5-6H2,1-4H3,(H,22,23)/p-1
InChIKeyFQZOZENITMGBNA-UHFFFAOYSA-M
MW375.47 g/mol
LogP2.31
Rot. Bonds7

About 3-[[4-(diethylamino)phenyl]sulfamoyl]-4,5-dimethylbenzoate

3-[[4-(diethylamino)phenyl]sulfamoyl]-4,5-dimethylbenzoate (PubChem CID 9234909) has the molecular formula C19H23N2O4S- and a molecular weight of 375.47 g/mol. Its IUPAC name is 3-[[4-(diethylamino)phenyl]sulfamoyl]-4,5-dimethylbenzoate.

Molecular Properties

Compound Name3-[[4-(diethylamino)phenyl]sulfamoyl]-4,5-dimethylbenzoate
PubChem CID9234909
Molecular FormulaC19H23N2O4S-
Molecular Weight375.47 g/mol
Exact Mass375.14
IUPAC Name3-[[4-(diethylamino)phenyl]sulfamoyl]-4,5-dimethylbenzoate
SMILESCCN(CC)c1ccc(NS(=O)(=O)c2cc(C(=O)[O-])cc(C)c2C)cc1
InChIInChI=1S/C19H24N2O4S/c1-5-21(6-2)17-9-7-16(8-10-17)20-26(24,25)18-12-15(19(22)23)11-13(3)14(18)4/h7-12,20H,5-6H2,1-4H3,(H,22,23)/p-1
InChIKeyFQZOZENITMGBNA-UHFFFAOYSA-M
XLogP2.31
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[[4-(diethylamino)phenyl]sulfamoyl]-4-methylbenzoic acid
CID 8822368
3-[[4-(diethylcarbamoyl)phenyl]sulfamoyl]-4,5-dimethylbenzoic acid
CID 7516649
4-chloro-N-[4-(diethylamino)phenyl]-2,5-dimethylbenzenesulfonamide
CID 3810600
3-[(4-amino-3,5-dichlorophenyl)sulfamoyl]-4,5-dimethylbenzoate
CID 7504123
N-[4-(diethylamino)phenyl]-2,5-difluorobenzenesulfonamide
CID 9234931
3-[[4-(dimethylsulfamoyl)phenyl]sulfamoyl]-4,5-dimethylbenzoic acid
CID 7516597
3,4-dimethyl-5-[(4-sulfamoylphenyl)sulfamoyl]benzoic acid
CID 7516340
2-chloro-5-[4-chloro-3-[[4-(diethylamino)phenyl]sulfamoyl]phenyl]sulfonyl-N-[4-(diethylamino)phenyl]benzenesulfonamide
CID 3935169
sodium 4-[(2-methylphenyl)sulfonylamino]benzoate
CID 23687871
N-[4-(diethylamino)phenyl]-2,4-difluorobenzenesulfonamide
CID 3377300
4-[(5-fluoro-2-methylphenyl)sulfonylamino]benzoate
CID 7040246
2,4-dichloro-N-[4-(diethylamino)phenyl]benzenesulfonamide
CID 3830236

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(diethylamino)phenyl]sulfamoyl]-4,5-dimethylbenzoate?
The IUPAC name of 3-[[4-(diethylamino)phenyl]sulfamoyl]-4,5-dimethylbenzoate (CID 9234909) is 3-[[4-(diethylamino)phenyl]sulfamoyl]-4,5-dimethylbenzoate.
What is the SMILES notation for 3-[[4-(diethylamino)phenyl]sulfamoyl]-4,5-dimethylbenzoate?
The canonical SMILES for 3-[[4-(diethylamino)phenyl]sulfamoyl]-4,5-dimethylbenzoate is CCN(CC)c1ccc(NS(=O)(=O)c2cc(C(=O)[O-])cc(C)c2C)cc1.
What is the InChIKey of 3-[[4-(diethylamino)phenyl]sulfamoyl]-4,5-dimethylbenzoate?
The InChIKey is FQZOZENITMGBNA-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H24N2O4S/c1-5-21(6-2)17-9-7-16(8-10-17)20-26(24,25)18-12-15(19(22)23)11-13(3)14(18)4/h7-12,20H,5-6H2,1-4H3,(H,22,23)/p-1.
What are the key properties of 3-[[4-(diethylamino)phenyl]sulfamoyl]-4,5-dimethylbenzoate?
3-[[4-(diethylamino)phenyl]sulfamoyl]-4,5-dimethylbenzoate has a molecular weight of 375.47 g/mol, XLogP of 2.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(diethylamino)phenyl]sulfamoyl]-4,5-dimethylbenzoate is sourced from PubChem (CID 9234909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).