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

C22H20Cl2N2O7S2 — CID 165130285

IUPAC3-chloro-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(Cl)cc(C(=O)O)c2)cc1OC
InChIInChI=1S/C22H20Cl2N2O7S2/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)
InChIKeyBHNHBSGHJQCXJZ-UHFFFAOYSA-N
MW559.45 g/mol
LogP5.24
Rot. Bonds9

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

3-chloro-5-[[5-chloro-3-[(4-ethoxy-3-methoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoic acid (PubChem CID 165130285) has the molecular formula C22H20Cl2N2O7S2 and a molecular weight of 559.45 g/mol. Its IUPAC name is 3-chloro-5-[[5-chloro-3-[(4-ethoxy-3-methoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name3-chloro-5-[[5-chloro-3-[(4-ethoxy-3-methoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoic acid
PubChem CID165130285
Molecular FormulaC22H20Cl2N2O7S2
Molecular Weight559.45 g/mol
Exact Mass558.01
IUPAC Name3-chloro-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(Cl)cc(C(=O)O)c2)cc1OC
InChIInChI=1S/C22H20Cl2N2O7S2/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)
InChIKeyBHNHBSGHJQCXJZ-UHFFFAOYSA-N
XLogP5.24
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.45
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[[5-chloro-3-[(4-ethoxy-3-methoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoic acid?
The IUPAC name of 3-chloro-5-[[5-chloro-3-[(4-ethoxy-3-methoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoic acid (CID 165130285) is 3-chloro-5-[[5-chloro-3-[(4-ethoxy-3-methoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoic acid.
What is the SMILES notation for 3-chloro-5-[[5-chloro-3-[(4-ethoxy-3-methoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoic acid?
The canonical SMILES for 3-chloro-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(Cl)cc(C(=O)O)c2)cc1OC.
What is the InChIKey of 3-chloro-5-[[5-chloro-3-[(4-ethoxy-3-methoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoic acid?
The InChIKey is BHNHBSGHJQCXJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2N2O7S2/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-chloro-5-[[5-chloro-3-[(4-ethoxy-3-methoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoic acid?
3-chloro-5-[[5-chloro-3-[(4-ethoxy-3-methoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoic acid has a molecular weight of 559.45 g/mol, XLogP of 5.24, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[[5-chloro-3-[(4-ethoxy-3-methoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoic acid is sourced from PubChem (CID 165130285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).