N-[2-(2-cyano-3-fluoroanilino)ethyl]-5-(furan-2-ylmethylsulfamoyl)-2-methylbenzamide

C22H21FN4O4S — CID 55845123

IUPACN-[2-(2-cyano-3-fluoroanilino)ethyl]-5-(furan-2-ylmethylsulfamoyl)-2-methylbenzamide
SMILESCc1ccc(S(=O)(=O)NCc2ccco2)cc1C(=O)NCCNc1cccc(F)c1C#N
InChIInChI=1S/C22H21FN4O4S/c1-15-7-8-17(32(29,30)27-14-16-4-3-11-31-16)12-18(15)22(28)26-10-9-25-21-6-2-5-20(23)19(21)13-24/h2-8,11-12,25,27H,9-10,14H2,1H3,(H,26,28)
InChIKeyBFLGEBMQGABOEU-UHFFFAOYSA-N
MW456.50 g/mol
LogP2.92
Rot. Bonds9

About N-[2-(2-cyano-3-fluoroanilino)ethyl]-5-(furan-2-ylmethylsulfamoyl)-2-methylbenzamide

N-[2-(2-cyano-3-fluoroanilino)ethyl]-5-(furan-2-ylmethylsulfamoyl)-2-methylbenzamide (PubChem CID 55845123) has the molecular formula C22H21FN4O4S and a molecular weight of 456.50 g/mol. Its IUPAC name is N-[2-(2-cyano-3-fluoroanilino)ethyl]-5-(furan-2-ylmethylsulfamoyl)-2-methylbenzamide.

Molecular Properties

Compound NameN-[2-(2-cyano-3-fluoroanilino)ethyl]-5-(furan-2-ylmethylsulfamoyl)-2-methylbenzamide
PubChem CID55845123
Molecular FormulaC22H21FN4O4S
Molecular Weight456.50 g/mol
Exact Mass456.13
IUPAC NameN-[2-(2-cyano-3-fluoroanilino)ethyl]-5-(furan-2-ylmethylsulfamoyl)-2-methylbenzamide
SMILESCc1ccc(S(=O)(=O)NCc2ccco2)cc1C(=O)NCCNc1cccc(F)c1C#N
InChIInChI=1S/C22H21FN4O4S/c1-15-7-8-17(32(29,30)27-14-16-4-3-11-31-16)12-18(15)22(28)26-10-9-25-21-6-2-5-20(23)19(21)13-24/h2-8,11-12,25,27H,9-10,14H2,1H3,(H,26,28)
InChIKeyBFLGEBMQGABOEU-UHFFFAOYSA-N
XLogP2.92
TPSA124.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2-fluorophenyl)ethyl]-5-(furan-2-ylmethylsulfamoyl)-2-methylbenzamide
CID 31282083
3-[[5-(furan-2-ylmethylsulfamoyl)-2-methylbenzoyl]amino]-2-methylpropanoic acid
CID 119237132
5-(furan-2-ylmethylsulfamoyl)-2-methyl-N-[2-(N-methylanilino)ethyl]benzamide
CID 55454491
5-(furan-2-ylmethylsulfamoyl)-2-methyl-N-(2-phenoxyethyl)benzamide
CID 32934312
methyl 6-[[5-(furan-2-ylmethylsulfamoyl)-2-methylbenzoyl]amino]hexanoate
CID 55349906
3-(benzamidocarbamoyl)-N-(furan-2-ylmethyl)-4-methylbenzenesulfonamide
CID 43002494
N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-5-(furan-2-ylmethylsulfamoyl)-2-methylbenzamide
CID 55628988
5-(furan-2-ylmethylsulfamoyl)-N-[(2-hydroxy-5-nitrophenyl)methyl]-2-methylbenzamide
CID 46671837
5-(furan-2-ylmethylsulfamoyl)-2-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzamide
CID 78863657
5-(furan-2-ylmethylsulfamoyl)-2-methyl-N-[(1-phenylcyclobutyl)methyl]benzamide
CID 55506799
N-(furan-2-ylmethyl)-2-methyl-5-sulfamoylbenzamide
CID 24539616
5-(furan-2-ylmethylsulfamoyl)-2-methyl-N-(2-methyl-3-pyrrolidin-1-ylpropyl)benzamide
CID 55981661

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-cyano-3-fluoroanilino)ethyl]-5-(furan-2-ylmethylsulfamoyl)-2-methylbenzamide?
The IUPAC name of N-[2-(2-cyano-3-fluoroanilino)ethyl]-5-(furan-2-ylmethylsulfamoyl)-2-methylbenzamide (CID 55845123) is N-[2-(2-cyano-3-fluoroanilino)ethyl]-5-(furan-2-ylmethylsulfamoyl)-2-methylbenzamide.
What is the SMILES notation for N-[2-(2-cyano-3-fluoroanilino)ethyl]-5-(furan-2-ylmethylsulfamoyl)-2-methylbenzamide?
The canonical SMILES for N-[2-(2-cyano-3-fluoroanilino)ethyl]-5-(furan-2-ylmethylsulfamoyl)-2-methylbenzamide is Cc1ccc(S(=O)(=O)NCc2ccco2)cc1C(=O)NCCNc1cccc(F)c1C#N.
What is the InChIKey of N-[2-(2-cyano-3-fluoroanilino)ethyl]-5-(furan-2-ylmethylsulfamoyl)-2-methylbenzamide?
The InChIKey is BFLGEBMQGABOEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O4S/c1-15-7-8-17(32(29,30)27-14-16-4-3-11-31-16)12-18(15)22(28)26-10-9-25-21-6-2-5-20(23)19(21)13-24/h2-8,11-12,25,27H,9-10,14H2,1H3,(H,26,28).
What are the key properties of N-[2-(2-cyano-3-fluoroanilino)ethyl]-5-(furan-2-ylmethylsulfamoyl)-2-methylbenzamide?
N-[2-(2-cyano-3-fluoroanilino)ethyl]-5-(furan-2-ylmethylsulfamoyl)-2-methylbenzamide has a molecular weight of 456.50 g/mol, XLogP of 2.92, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-cyano-3-fluoroanilino)ethyl]-5-(furan-2-ylmethylsulfamoyl)-2-methylbenzamide is sourced from PubChem (CID 55845123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).