2-[[2-(2-aminoethoxy)-4-(methylsulfamoyl)benzoyl]amino]-N-(5-chloro-2-pyridinyl)-5-fluorobenzamide

C22H21ClFN5O5S — CID 68571419

IUPAC2-[[2-(2-aminoethoxy)-4-(methylsulfamoyl)benzoyl]amino]-N-(5-chloro-2-pyridinyl)-5-fluorobenzamide
SMILESCNS(=O)(=O)c1ccc(C(=O)Nc2ccc(F)cc2C(=O)Nc2ccc(Cl)cn2)c(OCCN)c1
InChIInChI=1S/C22H21ClFN5O5S/c1-26-35(32,33)15-4-5-16(19(11-15)34-9-8-25)21(30)28-18-6-3-14(24)10-17(18)22(31)29-20-7-2-13(23)12-27-20/h2-7,10-12,26H,8-9,25H2,1H3,(H,28,30)(H,27,29,31)
InChIKeyAZWSHZCXWUKZGW-UHFFFAOYSA-N
MW521.96 g/mol
LogP2.62
Rot. Bonds9

About 2-[[2-(2-aminoethoxy)-4-(methylsulfamoyl)benzoyl]amino]-N-(5-chloro-2-pyridinyl)-5-fluorobenzamide

2-[[2-(2-aminoethoxy)-4-(methylsulfamoyl)benzoyl]amino]-N-(5-chloro-2-pyridinyl)-5-fluorobenzamide (PubChem CID 68571419) has the molecular formula C22H21ClFN5O5S and a molecular weight of 521.96 g/mol. Its IUPAC name is 2-[[2-(2-aminoethoxy)-4-(methylsulfamoyl)benzoyl]amino]-N-(5-chloro-2-pyridinyl)-5-fluorobenzamide.

Molecular Properties

Compound Name2-[[2-(2-aminoethoxy)-4-(methylsulfamoyl)benzoyl]amino]-N-(5-chloro-2-pyridinyl)-5-fluorobenzamide
PubChem CID68571419
Molecular FormulaC22H21ClFN5O5S
Molecular Weight521.96 g/mol
Exact Mass521.09
IUPAC Name2-[[2-(2-aminoethoxy)-4-(methylsulfamoyl)benzoyl]amino]-N-(5-chloro-2-pyridinyl)-5-fluorobenzamide
SMILESCNS(=O)(=O)c1ccc(C(=O)Nc2ccc(F)cc2C(=O)Nc2ccc(Cl)cn2)c(OCCN)c1
InChIInChI=1S/C22H21ClFN5O5S/c1-26-35(32,33)15-4-5-16(19(11-15)34-9-8-25)21(30)28-18-6-3-14(24)10-17(18)22(31)29-20-7-2-13(23)12-27-20/h2-7,10-12,26H,8-9,25H2,1H3,(H,28,30)(H,27,29,31)
InChIKeyAZWSHZCXWUKZGW-UHFFFAOYSA-N
XLogP2.62
TPSA152.51 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.96
LogP ≤ 52.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

(S)-3-(3-aminopropoxy)-4-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]carbamoyl]benzenesulfinyl iodide
CID 143233966
N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]-5-fluoropyrimidine-2-carboxamide
CID 21072666
(S)-3-(3-aminopropoxy)-4-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamoyl]benzenesulfinyl iodide
CID 143233936
N-(5-chloro-2-pyridinyl)-4-fluoro-2-methylbenzamide
CID 112702466
5-chloro-N-(5-chloro-2-pyridinyl)-2-hydrazinylbenzamide
CID 55051225
2-[[4-(N-carbamoyl-S-methylsulfonimidoyl)benzoyl]amino]-5-chloro-N-(5-chloro-2-pyridinyl)benzamide
CID 25268093
2-[[4-[N-(2-bromoethyl)-S-methylsulfonimidoyl]benzoyl]amino]-5-chloro-N-(5-chloro-2-pyridinyl)benzamide
CID 71540230
5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(S-methyl-N-propanoylsulfonimidoyl)benzoyl]amino]benzamide
CID 140563214
5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[N-(2-methoxyacetyl)-S-methylsulfonimidoyl]benzoyl]amino]benzamide
CID 25268456
N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-fluoro-4-[(E)-N'-hydroxycarbamimidoyl]benzamide
CID 18727995
tert-butyl 4-[5-tert-butyl-2-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]carbamoyl]phenoxy]piperidine-1-carboxylate
CID 68535476
N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-4-methyl-2-(methylcarbamoylamino)benzamide
CID 67405272

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-aminoethoxy)-4-(methylsulfamoyl)benzoyl]amino]-N-(5-chloro-2-pyridinyl)-5-fluorobenzamide?
The IUPAC name of 2-[[2-(2-aminoethoxy)-4-(methylsulfamoyl)benzoyl]amino]-N-(5-chloro-2-pyridinyl)-5-fluorobenzamide (CID 68571419) is 2-[[2-(2-aminoethoxy)-4-(methylsulfamoyl)benzoyl]amino]-N-(5-chloro-2-pyridinyl)-5-fluorobenzamide.
What is the SMILES notation for 2-[[2-(2-aminoethoxy)-4-(methylsulfamoyl)benzoyl]amino]-N-(5-chloro-2-pyridinyl)-5-fluorobenzamide?
The canonical SMILES for 2-[[2-(2-aminoethoxy)-4-(methylsulfamoyl)benzoyl]amino]-N-(5-chloro-2-pyridinyl)-5-fluorobenzamide is CNS(=O)(=O)c1ccc(C(=O)Nc2ccc(F)cc2C(=O)Nc2ccc(Cl)cn2)c(OCCN)c1.
What is the InChIKey of 2-[[2-(2-aminoethoxy)-4-(methylsulfamoyl)benzoyl]amino]-N-(5-chloro-2-pyridinyl)-5-fluorobenzamide?
The InChIKey is AZWSHZCXWUKZGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN5O5S/c1-26-35(32,33)15-4-5-16(19(11-15)34-9-8-25)21(30)28-18-6-3-14(24)10-17(18)22(31)29-20-7-2-13(23)12-27-20/h2-7,10-12,26H,8-9,25H2,1H3,(H,28,30)(H,27,29,31).
What are the key properties of 2-[[2-(2-aminoethoxy)-4-(methylsulfamoyl)benzoyl]amino]-N-(5-chloro-2-pyridinyl)-5-fluorobenzamide?
2-[[2-(2-aminoethoxy)-4-(methylsulfamoyl)benzoyl]amino]-N-(5-chloro-2-pyridinyl)-5-fluorobenzamide has a molecular weight of 521.96 g/mol, XLogP of 2.62, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-aminoethoxy)-4-(methylsulfamoyl)benzoyl]amino]-N-(5-chloro-2-pyridinyl)-5-fluorobenzamide is sourced from PubChem (CID 68571419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).