5-chloro-3-[(4-ethoxy-3-methoxyphenyl)-methylsulfamoyl]-N-[3-(2-oxopropanoyl)phenyl]thiophene-2-carboxamide

C24H23ClN2O7S2 — CID 165130238

IUPAC5-chloro-3-[(4-ethoxy-3-methoxyphenyl)-methylsulfamoyl]-N-[3-(2-oxopropanoyl)phenyl]thiophene-2-carboxamide
SMILESCCOc1ccc(N(C)S(=O)(=O)c2cc(Cl)sc2C(=O)Nc2cccc(C(=O)C(C)=O)c2)cc1OC
InChIInChI=1S/C24H23ClN2O7S2/c1-5-34-18-10-9-17(12-19(18)33-4)27(3)36(31,32)20-13-21(25)35-23(20)24(30)26-16-8-6-7-15(11-16)22(29)14(2)28/h6-13H,5H2,1-4H3,(H,26,30)
InChIKeyYYLPSIFVICGUIV-UHFFFAOYSA-N
MW551.04 g/mol
LogP4.66
Rot. Bonds10

About 5-chloro-3-[(4-ethoxy-3-methoxyphenyl)-methylsulfamoyl]-N-[3-(2-oxopropanoyl)phenyl]thiophene-2-carboxamide

5-chloro-3-[(4-ethoxy-3-methoxyphenyl)-methylsulfamoyl]-N-[3-(2-oxopropanoyl)phenyl]thiophene-2-carboxamide (PubChem CID 165130238) has the molecular formula C24H23ClN2O7S2 and a molecular weight of 551.04 g/mol. Its IUPAC name is 5-chloro-3-[(4-ethoxy-3-methoxyphenyl)-methylsulfamoyl]-N-[3-(2-oxopropanoyl)phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-chloro-3-[(4-ethoxy-3-methoxyphenyl)-methylsulfamoyl]-N-[3-(2-oxopropanoyl)phenyl]thiophene-2-carboxamide
PubChem CID165130238
Molecular FormulaC24H23ClN2O7S2
Molecular Weight551.04 g/mol
Exact Mass550.06
IUPAC Name5-chloro-3-[(4-ethoxy-3-methoxyphenyl)-methylsulfamoyl]-N-[3-(2-oxopropanoyl)phenyl]thiophene-2-carboxamide
SMILESCCOc1ccc(N(C)S(=O)(=O)c2cc(Cl)sc2C(=O)Nc2cccc(C(=O)C(C)=O)c2)cc1OC
InChIInChI=1S/C24H23ClN2O7S2/c1-5-34-18-10-9-17(12-19(18)33-4)27(3)36(31,32)20-13-21(25)35-23(20)24(30)26-16-8-6-7-15(11-16)22(29)14(2)28/h6-13H,5H2,1-4H3,(H,26,30)
InChIKeyYYLPSIFVICGUIV-UHFFFAOYSA-N
XLogP4.66
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.04
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

3-bromo-5-[[5-chloro-3-[(4-ethoxy-3-methoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoic acid
CID 174172726
ethyl 3-chloro-5-[[5-chloro-3-[(4-ethoxy-3-methoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoate
CID 165130274
5-chloro-N-(1,3-dioxoisoindol-5-yl)-3-[(4-ethoxy-3-methoxyphenyl)-methylsulfamoyl]thiophene-2-carboxamide
CID 165130279
2-hydroxyethyl 3-chloro-5-[[5-chloro-3-[(4-ethoxy-3-methoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoate
CID 176947357
(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
methyl 3-[[3-[(3-ethoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoate
CID 177379015
3-[(4-ethoxy-3-methoxybenzoyl)amino]benzoic acid
CID 45426053
N-[3-(diethylcarbamoyl)phenyl]-3-[(4-ethoxyphenyl)-methylsulfamoyl]thiophene-2-carboxamide
CID 171727981
N-(3-acetamidophenyl)-4-ethoxy-3-methoxybenzamide
CID 26103493
N-(3,4-dimethoxyphenyl)-3-[methyl-(3-methylphenyl)sulfamoyl]thiophene-2-carboxamide
CID 50928100
2-chloro-N-(3-chloro-5-fluorophenyl)-4-[(4-ethoxy-3-methoxyphenyl)-methylsulfamoyl]-2-methyl-3H-thiophene-5-carboxamide
CID 176947364

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[(4-ethoxy-3-methoxyphenyl)-methylsulfamoyl]-N-[3-(2-oxopropanoyl)phenyl]thiophene-2-carboxamide?
The IUPAC name of 5-chloro-3-[(4-ethoxy-3-methoxyphenyl)-methylsulfamoyl]-N-[3-(2-oxopropanoyl)phenyl]thiophene-2-carboxamide (CID 165130238) is 5-chloro-3-[(4-ethoxy-3-methoxyphenyl)-methylsulfamoyl]-N-[3-(2-oxopropanoyl)phenyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-chloro-3-[(4-ethoxy-3-methoxyphenyl)-methylsulfamoyl]-N-[3-(2-oxopropanoyl)phenyl]thiophene-2-carboxamide?
The canonical SMILES for 5-chloro-3-[(4-ethoxy-3-methoxyphenyl)-methylsulfamoyl]-N-[3-(2-oxopropanoyl)phenyl]thiophene-2-carboxamide is CCOc1ccc(N(C)S(=O)(=O)c2cc(Cl)sc2C(=O)Nc2cccc(C(=O)C(C)=O)c2)cc1OC.
What is the InChIKey of 5-chloro-3-[(4-ethoxy-3-methoxyphenyl)-methylsulfamoyl]-N-[3-(2-oxopropanoyl)phenyl]thiophene-2-carboxamide?
The InChIKey is YYLPSIFVICGUIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN2O7S2/c1-5-34-18-10-9-17(12-19(18)33-4)27(3)36(31,32)20-13-21(25)35-23(20)24(30)26-16-8-6-7-15(11-16)22(29)14(2)28/h6-13H,5H2,1-4H3,(H,26,30).
What are the key properties of 5-chloro-3-[(4-ethoxy-3-methoxyphenyl)-methylsulfamoyl]-N-[3-(2-oxopropanoyl)phenyl]thiophene-2-carboxamide?
5-chloro-3-[(4-ethoxy-3-methoxyphenyl)-methylsulfamoyl]-N-[3-(2-oxopropanoyl)phenyl]thiophene-2-carboxamide has a molecular weight of 551.04 g/mol, XLogP of 4.66, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[(4-ethoxy-3-methoxyphenyl)-methylsulfamoyl]-N-[3-(2-oxopropanoyl)phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 165130238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).