N-[2-(4-fluorophenyl)ethyl]-4-[(N-methylsulfonyl-2-phenylanilino)methyl]benzamide

C29H27FN2O3S — CID 100501509

IUPACN-[2-(4-fluorophenyl)ethyl]-4-[(N-methylsulfonyl-2-phenylanilino)methyl]benzamide
SMILESCS(=O)(=O)N(Cc1ccc(C(=O)NCCc2ccc(F)cc2)cc1)c1ccccc1-c1ccccc1
InChIInChI=1S/C29H27FN2O3S/c1-36(34,35)32(28-10-6-5-9-27(28)24-7-3-2-4-8-24)21-23-11-15-25(16-12-23)29(33)31-20-19-22-13-17-26(30)18-14-22/h2-18H,19-21H2,1H3,(H,31,33)
InChIKeyJBGYUHJWHKNNCQ-UHFFFAOYSA-N
MW502.61 g/mol
LogP5.43
Rot. Bonds9

About N-[2-(4-fluorophenyl)ethyl]-4-[(N-methylsulfonyl-2-phenylanilino)methyl]benzamide

N-[2-(4-fluorophenyl)ethyl]-4-[(N-methylsulfonyl-2-phenylanilino)methyl]benzamide (PubChem CID 100501509) has the molecular formula C29H27FN2O3S and a molecular weight of 502.61 g/mol. Its IUPAC name is N-[2-(4-fluorophenyl)ethyl]-4-[(N-methylsulfonyl-2-phenylanilino)methyl]benzamide.

Molecular Properties

Compound NameN-[2-(4-fluorophenyl)ethyl]-4-[(N-methylsulfonyl-2-phenylanilino)methyl]benzamide
PubChem CID100501509
Molecular FormulaC29H27FN2O3S
Molecular Weight502.61 g/mol
Exact Mass502.17
IUPAC NameN-[2-(4-fluorophenyl)ethyl]-4-[(N-methylsulfonyl-2-phenylanilino)methyl]benzamide
SMILESCS(=O)(=O)N(Cc1ccc(C(=O)NCCc2ccc(F)cc2)cc1)c1ccccc1-c1ccccc1
InChIInChI=1S/C29H27FN2O3S/c1-36(34,35)32(28-10-6-5-9-27(28)24-7-3-2-4-8-24)21-23-11-15-25(16-12-23)29(33)31-20-19-22-13-17-26(30)18-14-22/h2-18H,19-21H2,1H3,(H,31,33)
InChIKeyJBGYUHJWHKNNCQ-UHFFFAOYSA-N
XLogP5.43
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.61
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2-fluoro-N-methylsulfonylanilino)methyl]-N-[(4-fluorophenyl)methyl]benzamide
CID 53287397
4-[(4-fluorophenyl)methyl-methylsulfonylamino]-N-(4-phenylbutan-2-yl)benzamide
CID 19062213
4-[(4-fluorophenyl)methyl-methylsulfonylamino]-N-pentylbenzamide
CID 19062205
N-[[4-(dimethylamino)phenyl]methyl]-4-[(2-fluoro-N-methylsulfonylanilino)methyl]benzamide
CID 53287203
N-[2-(4-fluorophenyl)ethyl]-4-[(2-methoxyphenyl)-methylsulfamoyl]benzamide
CID 4787817
4-N-[2-(4-fluorophenyl)ethyl]-1-N-propylbenzene-1,4-dicarboxamide
CID 109042913
2-[(4-fluorophenyl)methyl-methylsulfonylamino]-N-(2-phenylethyl)acetamide
CID 113150994
N-cyclohexyl-4-[(2-fluoro-N-methylsulfonylanilino)methyl]benzamide
CID 53287040
N-[2-[benzyl(methyl)sulfamoyl]ethyl]-4-fluorobenzamide
CID 7618292
4-(ethylamino)-N-[2-(4-fluorophenyl)ethyl]benzamide
CID 62185962
4-[(2-ethoxy-N-methylsulfonylanilino)methyl]-N-[(2-ethoxyphenyl)methyl]benzamide
CID 53287191
1-N,4-N-bis(2-phenylethyl)benzene-1,4-dicarboxamide
CID 984633

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-fluorophenyl)ethyl]-4-[(N-methylsulfonyl-2-phenylanilino)methyl]benzamide?
The IUPAC name of N-[2-(4-fluorophenyl)ethyl]-4-[(N-methylsulfonyl-2-phenylanilino)methyl]benzamide (CID 100501509) is N-[2-(4-fluorophenyl)ethyl]-4-[(N-methylsulfonyl-2-phenylanilino)methyl]benzamide.
What is the SMILES notation for N-[2-(4-fluorophenyl)ethyl]-4-[(N-methylsulfonyl-2-phenylanilino)methyl]benzamide?
The canonical SMILES for N-[2-(4-fluorophenyl)ethyl]-4-[(N-methylsulfonyl-2-phenylanilino)methyl]benzamide is CS(=O)(=O)N(Cc1ccc(C(=O)NCCc2ccc(F)cc2)cc1)c1ccccc1-c1ccccc1.
What is the InChIKey of N-[2-(4-fluorophenyl)ethyl]-4-[(N-methylsulfonyl-2-phenylanilino)methyl]benzamide?
The InChIKey is JBGYUHJWHKNNCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN2O3S/c1-36(34,35)32(28-10-6-5-9-27(28)24-7-3-2-4-8-24)21-23-11-15-25(16-12-23)29(33)31-20-19-22-13-17-26(30)18-14-22/h2-18H,19-21H2,1H3,(H,31,33).
What are the key properties of N-[2-(4-fluorophenyl)ethyl]-4-[(N-methylsulfonyl-2-phenylanilino)methyl]benzamide?
N-[2-(4-fluorophenyl)ethyl]-4-[(N-methylsulfonyl-2-phenylanilino)methyl]benzamide has a molecular weight of 502.61 g/mol, XLogP of 5.43, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-fluorophenyl)ethyl]-4-[(N-methylsulfonyl-2-phenylanilino)methyl]benzamide is sourced from PubChem (CID 100501509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).