3-bromo-5-[[5-chloro-3-[(4-ethoxy-3-methoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoic acid

C22H20BrClN2O7S2 — CID 174172726

IUPAC3-bromo-5-[[5-chloro-3-[(4-ethoxy-3-methoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoic acid
SMILESCCOc1ccc(N(C)S(=O)(=O)c2cc(Cl)sc2C(=O)Nc2cc(Br)cc(C(=O)O)c2)cc1OC
InChIInChI=1S/C22H20BrClN2O7S2/c1-4-33-16-6-5-15(10-17(16)32-3)26(2)35(30,31)18-11-19(24)34-20(18)21(27)25-14-8-12(22(28)29)7-13(23)9-14/h5-11H,4H2,1-3H3,(H,25,27)(H,28,29)
InChIKeyBKRPNESTVQPSCJ-UHFFFAOYSA-N
MW603.90 g/mol
LogP5.35
Rot. Bonds9

About 3-bromo-5-[[5-chloro-3-[(4-ethoxy-3-methoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoic acid

3-bromo-5-[[5-chloro-3-[(4-ethoxy-3-methoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoic acid (PubChem CID 174172726) has the molecular formula C22H20BrClN2O7S2 and a molecular weight of 603.90 g/mol. Its IUPAC name is 3-bromo-5-[[5-chloro-3-[(4-ethoxy-3-methoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name3-bromo-5-[[5-chloro-3-[(4-ethoxy-3-methoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoic acid
PubChem CID174172726
Molecular FormulaC22H20BrClN2O7S2
Molecular Weight603.90 g/mol
Exact Mass601.96
IUPAC Name3-bromo-5-[[5-chloro-3-[(4-ethoxy-3-methoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoic acid
SMILESCCOc1ccc(N(C)S(=O)(=O)c2cc(Cl)sc2C(=O)Nc2cc(Br)cc(C(=O)O)c2)cc1OC
InChIInChI=1S/C22H20BrClN2O7S2/c1-4-33-16-6-5-15(10-17(16)32-3)26(2)35(30,31)18-11-19(24)34-20(18)21(27)25-14-8-12(22(28)29)7-13(23)9-14/h5-11H,4H2,1-3H3,(H,25,27)(H,28,29)
InChIKeyBKRPNESTVQPSCJ-UHFFFAOYSA-N
XLogP5.35
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.90
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-bromo-5-[[5-chloro-3-[(4-ethoxy-3-methoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoic acid with MolForge

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Related Compounds

5-chloro-3-[(4-ethoxy-3-methoxyphenyl)-methylsulfamoyl]-N-[3-(2-oxopropanoyl)phenyl]thiophene-2-carboxamide
CID 165130238
ethyl 3-chloro-5-[[5-chloro-3-[(4-ethoxy-3-methoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoate
CID 165130274
2-hydroxyethyl 3-chloro-5-[[5-chloro-3-[(4-ethoxy-3-methoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoate
CID 176947357
5-chloro-N-(1,3-dioxoisoindol-5-yl)-3-[(4-ethoxy-3-methoxyphenyl)-methylsulfamoyl]thiophene-2-carboxamide
CID 165130279
(4-acetyl-3-chlorophenyl) 3-chloro-5-[[5-chloro-3-[(4-ethoxy-3-methoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoate
CID 171728003
(4-benzoyl-3-fluorophenyl) 3-chloro-5-[[5-chloro-3-[(4-ethoxy-3-methoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoate
CID 171727909
2-chloro-N-(3-chloro-5-fluorophenyl)-4-[(4-ethoxy-3-methoxyphenyl)-methylsulfamoyl]-2-methyl-3H-thiophene-5-carboxamide
CID 176947364
3-[(4-ethoxy-3-methoxybenzoyl)amino]benzoic acid
CID 45426053
ethyl 2-[[[5-chloro-3-[(3,4-diethoxyphenyl)-methylsulfamoyl]thiophen-2-yl]-hydroxymethyl]amino]pyridine-4-carboxylate
CID 176947297
4-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]-N-(4-ethoxyphenyl)benzamide
CID 2228680
N-(3-chloro-4-methoxyphenyl)-3-[(4-chlorophenyl)-methylsulfamoyl]thiophene-2-carboxamide
CID 30849036
3-[[3-[[4-(2-methoxyethoxy)phenyl]-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoic acid
CID 174172745

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[[5-chloro-3-[(4-ethoxy-3-methoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoic acid?
The IUPAC name of 3-bromo-5-[[5-chloro-3-[(4-ethoxy-3-methoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoic acid (CID 174172726) is 3-bromo-5-[[5-chloro-3-[(4-ethoxy-3-methoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoic acid.
What is the SMILES notation for 3-bromo-5-[[5-chloro-3-[(4-ethoxy-3-methoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoic acid?
The canonical SMILES for 3-bromo-5-[[5-chloro-3-[(4-ethoxy-3-methoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoic acid is CCOc1ccc(N(C)S(=O)(=O)c2cc(Cl)sc2C(=O)Nc2cc(Br)cc(C(=O)O)c2)cc1OC.
What is the InChIKey of 3-bromo-5-[[5-chloro-3-[(4-ethoxy-3-methoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoic acid?
The InChIKey is BKRPNESTVQPSCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrClN2O7S2/c1-4-33-16-6-5-15(10-17(16)32-3)26(2)35(30,31)18-11-19(24)34-20(18)21(27)25-14-8-12(22(28)29)7-13(23)9-14/h5-11H,4H2,1-3H3,(H,25,27)(H,28,29).
What are the key properties of 3-bromo-5-[[5-chloro-3-[(4-ethoxy-3-methoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoic acid?
3-bromo-5-[[5-chloro-3-[(4-ethoxy-3-methoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoic acid has a molecular weight of 603.90 g/mol, XLogP of 5.35, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[[5-chloro-3-[(4-ethoxy-3-methoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoic acid is sourced from PubChem (CID 174172726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).