5-[(2-chloro-4-fluorobenzoyl)amino]-N-(4-ethylsulfonylphenyl)-3-methylthiophene-2-carboxamide

C21H18ClFN2O4S2 — CID 55870829

IUPAC5-[(2-chloro-4-fluorobenzoyl)amino]-N-(4-ethylsulfonylphenyl)-3-methylthiophene-2-carboxamide
SMILESCCS(=O)(=O)c1ccc(NC(=O)c2sc(NC(=O)c3ccc(F)cc3Cl)cc2C)cc1
InChIInChI=1S/C21H18ClFN2O4S2/c1-3-31(28,29)15-7-5-14(6-8-15)24-21(27)19-12(2)10-18(30-19)25-20(26)16-9-4-13(23)11-17(16)22/h4-11H,3H2,1-2H3,(H,24,27)(H,25,26)
InChIKeyRBPUBNVRUYDASY-UHFFFAOYSA-N
MW480.97 g/mol
LogP5.15
Rot. Bonds6

About 5-[(2-chloro-4-fluorobenzoyl)amino]-N-(4-ethylsulfonylphenyl)-3-methylthiophene-2-carboxamide

5-[(2-chloro-4-fluorobenzoyl)amino]-N-(4-ethylsulfonylphenyl)-3-methylthiophene-2-carboxamide (PubChem CID 55870829) has the molecular formula C21H18ClFN2O4S2 and a molecular weight of 480.97 g/mol. Its IUPAC name is 5-[(2-chloro-4-fluorobenzoyl)amino]-N-(4-ethylsulfonylphenyl)-3-methylthiophene-2-carboxamide.

Molecular Properties

Compound Name5-[(2-chloro-4-fluorobenzoyl)amino]-N-(4-ethylsulfonylphenyl)-3-methylthiophene-2-carboxamide
PubChem CID55870829
Molecular FormulaC21H18ClFN2O4S2
Molecular Weight480.97 g/mol
Exact Mass480.04
IUPAC Name5-[(2-chloro-4-fluorobenzoyl)amino]-N-(4-ethylsulfonylphenyl)-3-methylthiophene-2-carboxamide
SMILESCCS(=O)(=O)c1ccc(NC(=O)c2sc(NC(=O)c3ccc(F)cc3Cl)cc2C)cc1
InChIInChI=1S/C21H18ClFN2O4S2/c1-3-31(28,29)15-7-5-14(6-8-15)24-21(27)19-12(2)10-18(30-19)25-20(26)16-9-4-13(23)11-17(16)22/h4-11H,3H2,1-2H3,(H,24,27)(H,25,26)
InChIKeyRBPUBNVRUYDASY-UHFFFAOYSA-N
XLogP5.15
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.97
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(2-chloro-4-fluorobenzoyl)amino]-N-[4-(dimethylamino)-3-methylphenyl]-3-methylthiophene-2-carboxamide
CID 60508076
5-[(2-chloro-4-fluorobenzoyl)amino]-N-[2-(ethylamino)ethyl]-3-methylthiophene-2-carboxamide
CID 119506730
5-[(2-chloro-4-fluorobenzoyl)amino]-3-methyl-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]thiophene-2-carboxamide
CID 55848337
5-[(2-chloro-4-fluorobenzoyl)amino]-N-[(2R)-2-(ethylamino)propyl]-3-methylthiophene-2-carboxamide
CID 120653979
2-chloro-N-[3-(4-ethylsulfonylanilino)-3-oxopropyl]-4-fluorobenzamide
CID 55759108
N-(1-benzylpyrazol-4-yl)-5-[(2-chloro-4-fluorobenzoyl)amino]-3-methylthiophene-2-carboxamide
CID 55948739
2-chloro-N-[4-(diethylsulfamoyl)phenyl]-4-fluorobenzamide
CID 9415986
4-[(2-chloro-4-fluorobenzoyl)amino]benzenesulfonyl chloride
CID 43096347
2-chloro-N-(4-ethylphenyl)-4-fluorobenzamide
CID 26697286
2-chloro-4-fluoro-N-[4-methyl-5-[(1H-pyrrole-2-carbonylamino)carbamoyl]thiophen-2-yl]benzamide
CID 78887621
5-[(2-chloro-4-fluorobenzoyl)amino]-3-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide
CID 55789080
5-[(2-chloro-4-fluorobenzoyl)amino]-3-methyl-N-[3-(pyridin-2-ylmethoxy)phenyl]thiophene-2-carboxamide
CID 55851405

Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloro-4-fluorobenzoyl)amino]-N-(4-ethylsulfonylphenyl)-3-methylthiophene-2-carboxamide?
The IUPAC name of 5-[(2-chloro-4-fluorobenzoyl)amino]-N-(4-ethylsulfonylphenyl)-3-methylthiophene-2-carboxamide (CID 55870829) is 5-[(2-chloro-4-fluorobenzoyl)amino]-N-(4-ethylsulfonylphenyl)-3-methylthiophene-2-carboxamide.
What is the SMILES notation for 5-[(2-chloro-4-fluorobenzoyl)amino]-N-(4-ethylsulfonylphenyl)-3-methylthiophene-2-carboxamide?
The canonical SMILES for 5-[(2-chloro-4-fluorobenzoyl)amino]-N-(4-ethylsulfonylphenyl)-3-methylthiophene-2-carboxamide is CCS(=O)(=O)c1ccc(NC(=O)c2sc(NC(=O)c3ccc(F)cc3Cl)cc2C)cc1.
What is the InChIKey of 5-[(2-chloro-4-fluorobenzoyl)amino]-N-(4-ethylsulfonylphenyl)-3-methylthiophene-2-carboxamide?
The InChIKey is RBPUBNVRUYDASY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN2O4S2/c1-3-31(28,29)15-7-5-14(6-8-15)24-21(27)19-12(2)10-18(30-19)25-20(26)16-9-4-13(23)11-17(16)22/h4-11H,3H2,1-2H3,(H,24,27)(H,25,26).
What are the key properties of 5-[(2-chloro-4-fluorobenzoyl)amino]-N-(4-ethylsulfonylphenyl)-3-methylthiophene-2-carboxamide?
5-[(2-chloro-4-fluorobenzoyl)amino]-N-(4-ethylsulfonylphenyl)-3-methylthiophene-2-carboxamide has a molecular weight of 480.97 g/mol, XLogP of 5.15, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chloro-4-fluorobenzoyl)amino]-N-(4-ethylsulfonylphenyl)-3-methylthiophene-2-carboxamide is sourced from PubChem (CID 55870829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).