5-chloro-N-(1,3-dioxoisoindol-5-yl)-3-[(4-ethoxy-3-methoxyphenyl)-methylsulfamoyl]thiophene-2-carboxamide

C23H20ClN3O7S2 — CID 165130279

IUPAC5-chloro-N-(1,3-dioxoisoindol-5-yl)-3-[(4-ethoxy-3-methoxyphenyl)-methylsulfamoyl]thiophene-2-carboxamide
SMILESCCOc1ccc(N(C)S(=O)(=O)c2cc(Cl)sc2C(=O)Nc2ccc3c(c2)C(=O)NC3=O)cc1OC
InChIInChI=1S/C23H20ClN3O7S2/c1-4-34-16-8-6-13(10-17(16)33-3)27(2)36(31,32)18-11-19(24)35-20(18)23(30)25-12-5-7-14-15(9-12)22(29)26-21(14)28/h5-11H,4H2,1-3H3,(H,25,30)(H,26,28,29)
InChIKeyQLAYLCDHJCLVJE-UHFFFAOYSA-N
MW550.01 g/mol
LogP3.77
Rot. Bonds8

About 5-chloro-N-(1,3-dioxoisoindol-5-yl)-3-[(4-ethoxy-3-methoxyphenyl)-methylsulfamoyl]thiophene-2-carboxamide

5-chloro-N-(1,3-dioxoisoindol-5-yl)-3-[(4-ethoxy-3-methoxyphenyl)-methylsulfamoyl]thiophene-2-carboxamide (PubChem CID 165130279) has the molecular formula C23H20ClN3O7S2 and a molecular weight of 550.01 g/mol. Its IUPAC name is 5-chloro-N-(1,3-dioxoisoindol-5-yl)-3-[(4-ethoxy-3-methoxyphenyl)-methylsulfamoyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-(1,3-dioxoisoindol-5-yl)-3-[(4-ethoxy-3-methoxyphenyl)-methylsulfamoyl]thiophene-2-carboxamide
PubChem CID165130279
Molecular FormulaC23H20ClN3O7S2
Molecular Weight550.01 g/mol
Exact Mass549.04
IUPAC Name5-chloro-N-(1,3-dioxoisoindol-5-yl)-3-[(4-ethoxy-3-methoxyphenyl)-methylsulfamoyl]thiophene-2-carboxamide
SMILESCCOc1ccc(N(C)S(=O)(=O)c2cc(Cl)sc2C(=O)Nc2ccc3c(c2)C(=O)NC3=O)cc1OC
InChIInChI=1S/C23H20ClN3O7S2/c1-4-34-16-8-6-13(10-17(16)33-3)27(2)36(31,32)18-11-19(24)35-20(18)23(30)25-12-5-7-14-15(9-12)22(29)26-21(14)28/h5-11H,4H2,1-3H3,(H,25,30)(H,26,28,29)
InChIKeyQLAYLCDHJCLVJE-UHFFFAOYSA-N
XLogP3.77
TPSA131.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.01
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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
3-bromo-5-[[5-chloro-3-[(4-ethoxy-3-methoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoic acid
CID 174172726
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
2-chloro-N-(3-chloro-5-fluorophenyl)-4-[(4-ethoxy-3-methoxyphenyl)-methylsulfamoyl]-2-methyl-3H-thiophene-5-carboxamide
CID 176947364
N-(3-chloro-4-methoxyphenyl)-3-[(4-chlorophenyl)-methylsulfamoyl]thiophene-2-carboxamide
CID 30849036
N-(1,3-dioxoisoindol-5-yl)-3,4,5-trimethoxybenzamide
CID 2230182
N-(3,4-dimethoxyphenyl)-3-[methyl-(3-methylphenyl)sulfamoyl]thiophene-2-carboxamide
CID 50928100
1-N,4-N-bis(4-ethoxy-3-methoxyphenyl)benzene-1,4-dicarboxamide
CID 24645019
5-bromo-N-(1,3-dioxoisoindol-5-yl)-2-methoxybenzamide
CID 9325662

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(1,3-dioxoisoindol-5-yl)-3-[(4-ethoxy-3-methoxyphenyl)-methylsulfamoyl]thiophene-2-carboxamide?
The IUPAC name of 5-chloro-N-(1,3-dioxoisoindol-5-yl)-3-[(4-ethoxy-3-methoxyphenyl)-methylsulfamoyl]thiophene-2-carboxamide (CID 165130279) is 5-chloro-N-(1,3-dioxoisoindol-5-yl)-3-[(4-ethoxy-3-methoxyphenyl)-methylsulfamoyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-chloro-N-(1,3-dioxoisoindol-5-yl)-3-[(4-ethoxy-3-methoxyphenyl)-methylsulfamoyl]thiophene-2-carboxamide?
The canonical SMILES for 5-chloro-N-(1,3-dioxoisoindol-5-yl)-3-[(4-ethoxy-3-methoxyphenyl)-methylsulfamoyl]thiophene-2-carboxamide is CCOc1ccc(N(C)S(=O)(=O)c2cc(Cl)sc2C(=O)Nc2ccc3c(c2)C(=O)NC3=O)cc1OC.
What is the InChIKey of 5-chloro-N-(1,3-dioxoisoindol-5-yl)-3-[(4-ethoxy-3-methoxyphenyl)-methylsulfamoyl]thiophene-2-carboxamide?
The InChIKey is QLAYLCDHJCLVJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3O7S2/c1-4-34-16-8-6-13(10-17(16)33-3)27(2)36(31,32)18-11-19(24)35-20(18)23(30)25-12-5-7-14-15(9-12)22(29)26-21(14)28/h5-11H,4H2,1-3H3,(H,25,30)(H,26,28,29).
What are the key properties of 5-chloro-N-(1,3-dioxoisoindol-5-yl)-3-[(4-ethoxy-3-methoxyphenyl)-methylsulfamoyl]thiophene-2-carboxamide?
5-chloro-N-(1,3-dioxoisoindol-5-yl)-3-[(4-ethoxy-3-methoxyphenyl)-methylsulfamoyl]thiophene-2-carboxamide has a molecular weight of 550.01 g/mol, XLogP of 3.77, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(1,3-dioxoisoindol-5-yl)-3-[(4-ethoxy-3-methoxyphenyl)-methylsulfamoyl]thiophene-2-carboxamide is sourced from PubChem (CID 165130279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).