2-chloro-N-(3-chloro-5-fluorophenyl)-4-[(4-ethoxy-3-methoxyphenyl)-methylsulfamoyl]-2-methyl-3H-thiophene-5-carboxamide

C22H23Cl2FN2O5S2 — CID 176947364

IUPAC2-chloro-N-(3-chloro-5-fluorophenyl)-4-[(4-ethoxy-3-methoxyphenyl)-methylsulfamoyl]-2-methyl-3H-thiophene-5-carboxamide
SMILESCCOc1ccc(N(C)S(=O)(=O)C2=C(C(=O)Nc3cc(F)cc(Cl)c3)SC(C)(Cl)C2)cc1OC
InChIInChI=1S/C22H23Cl2FN2O5S2/c1-5-32-17-7-6-16(11-18(17)31-4)27(3)34(29,30)19-12-22(2,24)33-20(19)21(28)26-15-9-13(23)8-14(25)10-15/h6-11H,5,12H2,1-4H3,(H,26,28)
InChIKeyGRSUJRTWELZGNQ-UHFFFAOYSA-N
MW549.47 g/mol
LogP5.59
Rot. Bonds8

About 2-chloro-N-(3-chloro-5-fluorophenyl)-4-[(4-ethoxy-3-methoxyphenyl)-methylsulfamoyl]-2-methyl-3H-thiophene-5-carboxamide

2-chloro-N-(3-chloro-5-fluorophenyl)-4-[(4-ethoxy-3-methoxyphenyl)-methylsulfamoyl]-2-methyl-3H-thiophene-5-carboxamide (PubChem CID 176947364) has the molecular formula C22H23Cl2FN2O5S2 and a molecular weight of 549.47 g/mol. Its IUPAC name is 2-chloro-N-(3-chloro-5-fluorophenyl)-4-[(4-ethoxy-3-methoxyphenyl)-methylsulfamoyl]-2-methyl-3H-thiophene-5-carboxamide.

Molecular Properties

Compound Name2-chloro-N-(3-chloro-5-fluorophenyl)-4-[(4-ethoxy-3-methoxyphenyl)-methylsulfamoyl]-2-methyl-3H-thiophene-5-carboxamide
PubChem CID176947364
Molecular FormulaC22H23Cl2FN2O5S2
Molecular Weight549.47 g/mol
Exact Mass548.04
IUPAC Name2-chloro-N-(3-chloro-5-fluorophenyl)-4-[(4-ethoxy-3-methoxyphenyl)-methylsulfamoyl]-2-methyl-3H-thiophene-5-carboxamide
SMILESCCOc1ccc(N(C)S(=O)(=O)C2=C(C(=O)Nc3cc(F)cc(Cl)c3)SC(C)(Cl)C2)cc1OC
InChIInChI=1S/C22H23Cl2FN2O5S2/c1-5-32-17-7-6-16(11-18(17)31-4)27(3)34(29,30)19-12-22(2,24)33-20(19)21(28)26-15-9-13(23)8-14(25)10-15/h6-11H,5,12H2,1-4H3,(H,26,28)
InChIKeyGRSUJRTWELZGNQ-UHFFFAOYSA-N
XLogP5.59
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.47
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
3-bromo-5-[[5-chloro-3-[(4-ethoxy-3-methoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoic acid
CID 174172726
(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
5-chloro-3-[(4-ethoxy-3-methoxyphenyl)-methylsulfamoyl]-N-[3-(2-oxopropanoyl)phenyl]thiophene-2-carboxamide
CID 165130238
3-amino-N-(3-chloro-5-fluorophenyl)-4-methoxybenzamide
CID 107363446
N-(3-chlorophenyl)-2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazole-4-carboxamide
CID 46067970
N-(3-chloro-4-methoxyphenyl)-3-[(4-chlorophenyl)-methylsulfamoyl]thiophene-2-carboxamide
CID 30849036
4-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]-N-(4-ethoxyphenyl)benzamide
CID 2228680
N-(3,5-difluorophenyl)-3,4-dimethoxybenzamide
CID 7336959

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(3-chloro-5-fluorophenyl)-4-[(4-ethoxy-3-methoxyphenyl)-methylsulfamoyl]-2-methyl-3H-thiophene-5-carboxamide?
The IUPAC name of 2-chloro-N-(3-chloro-5-fluorophenyl)-4-[(4-ethoxy-3-methoxyphenyl)-methylsulfamoyl]-2-methyl-3H-thiophene-5-carboxamide (CID 176947364) is 2-chloro-N-(3-chloro-5-fluorophenyl)-4-[(4-ethoxy-3-methoxyphenyl)-methylsulfamoyl]-2-methyl-3H-thiophene-5-carboxamide.
What is the SMILES notation for 2-chloro-N-(3-chloro-5-fluorophenyl)-4-[(4-ethoxy-3-methoxyphenyl)-methylsulfamoyl]-2-methyl-3H-thiophene-5-carboxamide?
The canonical SMILES for 2-chloro-N-(3-chloro-5-fluorophenyl)-4-[(4-ethoxy-3-methoxyphenyl)-methylsulfamoyl]-2-methyl-3H-thiophene-5-carboxamide is CCOc1ccc(N(C)S(=O)(=O)C2=C(C(=O)Nc3cc(F)cc(Cl)c3)SC(C)(Cl)C2)cc1OC.
What is the InChIKey of 2-chloro-N-(3-chloro-5-fluorophenyl)-4-[(4-ethoxy-3-methoxyphenyl)-methylsulfamoyl]-2-methyl-3H-thiophene-5-carboxamide?
The InChIKey is GRSUJRTWELZGNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl2FN2O5S2/c1-5-32-17-7-6-16(11-18(17)31-4)27(3)34(29,30)19-12-22(2,24)33-20(19)21(28)26-15-9-13(23)8-14(25)10-15/h6-11H,5,12H2,1-4H3,(H,26,28).
What are the key properties of 2-chloro-N-(3-chloro-5-fluorophenyl)-4-[(4-ethoxy-3-methoxyphenyl)-methylsulfamoyl]-2-methyl-3H-thiophene-5-carboxamide?
2-chloro-N-(3-chloro-5-fluorophenyl)-4-[(4-ethoxy-3-methoxyphenyl)-methylsulfamoyl]-2-methyl-3H-thiophene-5-carboxamide has a molecular weight of 549.47 g/mol, XLogP of 5.59, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(3-chloro-5-fluorophenyl)-4-[(4-ethoxy-3-methoxyphenyl)-methylsulfamoyl]-2-methyl-3H-thiophene-5-carboxamide is sourced from PubChem (CID 176947364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).