N-[5-chloro-2-(4-ethoxyphenoxy)phenyl]-4-(2-cyanoethylsulfamoyl)benzamide

C24H22ClN3O5S — CID 56501680

IUPACN-[5-chloro-2-(4-ethoxyphenoxy)phenyl]-4-(2-cyanoethylsulfamoyl)benzamide
SMILESCCOc1ccc(Oc2ccc(Cl)cc2NC(=O)c2ccc(S(=O)(=O)NCCC#N)cc2)cc1
InChIInChI=1S/C24H22ClN3O5S/c1-2-32-19-7-9-20(10-8-19)33-23-13-6-18(25)16-22(23)28-24(29)17-4-11-21(12-5-17)34(30,31)27-15-3-14-26/h4-13,16,27H,2-3,15H2,1H3,(H,28,29)
InChIKeyNQNSQTBHSSQVRO-UHFFFAOYSA-N
MW499.98 g/mol
LogP4.98
Rot. Bonds10

About N-[5-chloro-2-(4-ethoxyphenoxy)phenyl]-4-(2-cyanoethylsulfamoyl)benzamide

N-[5-chloro-2-(4-ethoxyphenoxy)phenyl]-4-(2-cyanoethylsulfamoyl)benzamide (PubChem CID 56501680) has the molecular formula C24H22ClN3O5S and a molecular weight of 499.98 g/mol. Its IUPAC name is N-[5-chloro-2-(4-ethoxyphenoxy)phenyl]-4-(2-cyanoethylsulfamoyl)benzamide.

Molecular Properties

Compound NameN-[5-chloro-2-(4-ethoxyphenoxy)phenyl]-4-(2-cyanoethylsulfamoyl)benzamide
PubChem CID56501680
Molecular FormulaC24H22ClN3O5S
Molecular Weight499.98 g/mol
Exact Mass499.10
IUPAC NameN-[5-chloro-2-(4-ethoxyphenoxy)phenyl]-4-(2-cyanoethylsulfamoyl)benzamide
SMILESCCOc1ccc(Oc2ccc(Cl)cc2NC(=O)c2ccc(S(=O)(=O)NCCC#N)cc2)cc1
InChIInChI=1S/C24H22ClN3O5S/c1-2-32-19-7-9-20(10-8-19)33-23-13-6-18(25)16-22(23)28-24(29)17-4-11-21(12-5-17)34(30,31)27-15-3-14-26/h4-13,16,27H,2-3,15H2,1H3,(H,28,29)
InChIKeyNQNSQTBHSSQVRO-UHFFFAOYSA-N
XLogP4.98
TPSA117.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.98
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-4-(2-cyanoethylsulfamoyl)benzamide
CID 37175902
N-[2-(4-ethoxyphenoxy)phenyl]-4-(ethylsulfamoyl)benzamide
CID 39971958
4-chloro-N-[2-[(4-ethoxyphenyl)sulfonylamino]ethyl]benzamide
CID 31829485
N-(5-chloro-2-propoxyphenyl)-4-(ethylsulfamoyl)benzamide
CID 87047072
N-(5-chloro-2-methylphenyl)-3-[(4-ethoxyphenyl)sulfonylamino]propanamide
CID 26800125
N-[5-chloro-2-(4-chlorophenoxy)phenyl]-4-(methylsulfonylmethyl)benzamide
CID 26250465
4-(2-cyanoethylsulfamoyl)-N-(2-hydroxy-4-methylphenyl)benzamide
CID 46529163
N-(5-chloro-2-ethoxyphenyl)-3-(2-methoxyethylsulfamoyl)benzamide
CID 55981731
4-(2-cyanoethylsulfamoyl)-N-ethylbenzamide
CID 47112556
N-(4-chloro-2-fluorophenyl)-4-ethoxybenzamide
CID 897315
N-[(4-chlorophenyl)methyl]-4-(2-cyanoethylsulfamoyl)benzamide
CID 32684648
N-[5-chloro-2-(4-ethoxyphenoxy)phenyl]pentanamide
CID 2563930

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-(4-ethoxyphenoxy)phenyl]-4-(2-cyanoethylsulfamoyl)benzamide?
The IUPAC name of N-[5-chloro-2-(4-ethoxyphenoxy)phenyl]-4-(2-cyanoethylsulfamoyl)benzamide (CID 56501680) is N-[5-chloro-2-(4-ethoxyphenoxy)phenyl]-4-(2-cyanoethylsulfamoyl)benzamide.
What is the SMILES notation for N-[5-chloro-2-(4-ethoxyphenoxy)phenyl]-4-(2-cyanoethylsulfamoyl)benzamide?
The canonical SMILES for N-[5-chloro-2-(4-ethoxyphenoxy)phenyl]-4-(2-cyanoethylsulfamoyl)benzamide is CCOc1ccc(Oc2ccc(Cl)cc2NC(=O)c2ccc(S(=O)(=O)NCCC#N)cc2)cc1.
What is the InChIKey of N-[5-chloro-2-(4-ethoxyphenoxy)phenyl]-4-(2-cyanoethylsulfamoyl)benzamide?
The InChIKey is NQNSQTBHSSQVRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3O5S/c1-2-32-19-7-9-20(10-8-19)33-23-13-6-18(25)16-22(23)28-24(29)17-4-11-21(12-5-17)34(30,31)27-15-3-14-26/h4-13,16,27H,2-3,15H2,1H3,(H,28,29).
What are the key properties of N-[5-chloro-2-(4-ethoxyphenoxy)phenyl]-4-(2-cyanoethylsulfamoyl)benzamide?
N-[5-chloro-2-(4-ethoxyphenoxy)phenyl]-4-(2-cyanoethylsulfamoyl)benzamide has a molecular weight of 499.98 g/mol, XLogP of 4.98, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-(4-ethoxyphenoxy)phenyl]-4-(2-cyanoethylsulfamoyl)benzamide is sourced from PubChem (CID 56501680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).