3-[[3-[[4-(2-methoxyethoxy)phenyl]-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoic acid

C22H22N2O7S2 — CID 174172745

IUPAC3-[[3-[[4-(2-methoxyethoxy)phenyl]-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoic acid
SMILESCOCCOc1ccc(N(C)S(=O)(=O)c2ccsc2C(=O)Nc2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C22H22N2O7S2/c1-24(17-6-8-18(9-7-17)31-12-11-30-2)33(28,29)19-10-13-32-20(19)21(25)23-16-5-3-4-15(14-16)22(26)27/h3-10,13-14H,11-12H2,1-2H3,(H,23,25)(H,26,27)
InChIKeyHUQQFCCBEGUYIH-UHFFFAOYSA-N
MW490.56 g/mol
LogP3.55
Rot. Bonds10

About 3-[[3-[[4-(2-methoxyethoxy)phenyl]-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoic acid

3-[[3-[[4-(2-methoxyethoxy)phenyl]-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoic acid (PubChem CID 174172745) has the molecular formula C22H22N2O7S2 and a molecular weight of 490.56 g/mol. Its IUPAC name is 3-[[3-[[4-(2-methoxyethoxy)phenyl]-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[3-[[4-(2-methoxyethoxy)phenyl]-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoic acid
PubChem CID174172745
Molecular FormulaC22H22N2O7S2
Molecular Weight490.56 g/mol
Exact Mass490.09
IUPAC Name3-[[3-[[4-(2-methoxyethoxy)phenyl]-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoic acid
SMILESCOCCOc1ccc(N(C)S(=O)(=O)c2ccsc2C(=O)Nc2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C22H22N2O7S2/c1-24(17-6-8-18(9-7-17)31-12-11-30-2)33(28,29)19-10-13-32-20(19)21(25)23-16-5-3-4-15(14-16)22(26)27/h3-10,13-14H,11-12H2,1-2H3,(H,23,25)(H,26,27)
InChIKeyHUQQFCCBEGUYIH-UHFFFAOYSA-N
XLogP3.55
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.56
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(diethylcarbamoyl)phenyl]-3-[(4-ethoxyphenyl)-methylsulfamoyl]thiophene-2-carboxamide
CID 171727981
N-(3-methoxyphenyl)-3-[methyl-(4-methylphenyl)sulfamoyl]thiophene-2-carboxamide
CID 53061744
methyl 3-[[3-[(3-ethoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoate
CID 177379015
3-[(4-ethoxyphenyl)-methylsulfamoyl]-N-[3-(2H-tetrazol-5-yl)phenyl]thiophene-2-carboxamide
CID 171727968
3-[(4-methoxyphenyl)-methylsulfamoyl]-N-(4-phenoxyphenyl)thiophene-2-carboxamide
CID 53061856
N-(3-bromophenyl)-3-[(4-ethylphenyl)-methylsulfamoyl]thiophene-2-carboxamide
CID 53061801
3-[(4-ethoxyphenyl)-methylsulfamoyl]-N-ethylthiophene-2-carboxamide
CID 53061891
N-(4-ethylphenyl)-3-[(4-ethylphenyl)-methylsulfamoyl]thiophene-2-carboxamide
CID 30849021
N-[4-(dimethylamino)phenyl]-3-[(4-ethylphenyl)-methylsulfamoyl]thiophene-2-carboxamide
CID 50928103
N-(4-bromophenyl)-3-[methyl(phenyl)sulfamoyl]thiophene-2-carboxamide
CID 53061732
N-(3-chloro-4-methoxyphenyl)-3-[(4-chlorophenyl)-methylsulfamoyl]thiophene-2-carboxamide
CID 30849036
N-(3,4-dimethoxyphenyl)-3-[methyl-(3-methylphenyl)sulfamoyl]thiophene-2-carboxamide
CID 50928100

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[[4-(2-methoxyethoxy)phenyl]-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoic acid?
The IUPAC name of 3-[[3-[[4-(2-methoxyethoxy)phenyl]-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoic acid (CID 174172745) is 3-[[3-[[4-(2-methoxyethoxy)phenyl]-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoic acid.
What is the SMILES notation for 3-[[3-[[4-(2-methoxyethoxy)phenyl]-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoic acid?
The canonical SMILES for 3-[[3-[[4-(2-methoxyethoxy)phenyl]-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoic acid is COCCOc1ccc(N(C)S(=O)(=O)c2ccsc2C(=O)Nc2cccc(C(=O)O)c2)cc1.
What is the InChIKey of 3-[[3-[[4-(2-methoxyethoxy)phenyl]-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoic acid?
The InChIKey is HUQQFCCBEGUYIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O7S2/c1-24(17-6-8-18(9-7-17)31-12-11-30-2)33(28,29)19-10-13-32-20(19)21(25)23-16-5-3-4-15(14-16)22(26)27/h3-10,13-14H,11-12H2,1-2H3,(H,23,25)(H,26,27).
What are the key properties of 3-[[3-[[4-(2-methoxyethoxy)phenyl]-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoic acid?
3-[[3-[[4-(2-methoxyethoxy)phenyl]-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoic acid has a molecular weight of 490.56 g/mol, XLogP of 3.55, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[[4-(2-methoxyethoxy)phenyl]-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoic acid is sourced from PubChem (CID 174172745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).