N-(3-chloro-4-fluorophenyl)-4-[(N-methylsulfonylanilino)methyl]benzamide

C21H18ClFN2O3S — CID 2262339

IUPACN-(3-chloro-4-fluorophenyl)-4-[(N-methylsulfonylanilino)methyl]benzamide
SMILESCS(=O)(=O)N(Cc1ccc(C(=O)Nc2ccc(F)c(Cl)c2)cc1)c1ccccc1
InChIInChI=1S/C21H18ClFN2O3S/c1-29(27,28)25(18-5-3-2-4-6-18)14-15-7-9-16(10-8-15)21(26)24-17-11-12-20(23)19(22)13-17/h2-13H,14H2,1H3,(H,24,26)
InChIKeyIHPIQHRSMZKEMV-UHFFFAOYSA-N
MW432.90 g/mol
LogP4.70
Rot. Bonds6

About N-(3-chloro-4-fluorophenyl)-4-[(N-methylsulfonylanilino)methyl]benzamide

N-(3-chloro-4-fluorophenyl)-4-[(N-methylsulfonylanilino)methyl]benzamide (PubChem CID 2262339) has the molecular formula C21H18ClFN2O3S and a molecular weight of 432.90 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-4-[(N-methylsulfonylanilino)methyl]benzamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-4-[(N-methylsulfonylanilino)methyl]benzamide
PubChem CID2262339
Molecular FormulaC21H18ClFN2O3S
Molecular Weight432.90 g/mol
Exact Mass432.07
IUPAC NameN-(3-chloro-4-fluorophenyl)-4-[(N-methylsulfonylanilino)methyl]benzamide
SMILESCS(=O)(=O)N(Cc1ccc(C(=O)Nc2ccc(F)c(Cl)c2)cc1)c1ccccc1
InChIInChI=1S/C21H18ClFN2O3S/c1-29(27,28)25(18-5-3-2-4-6-18)14-15-7-9-16(10-8-15)21(26)24-17-11-12-20(23)19(22)13-17/h2-13H,14H2,1H3,(H,24,26)
InChIKeyIHPIQHRSMZKEMV-UHFFFAOYSA-N
XLogP4.70
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.90
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-4-[(N-methylsulfonylanilino)methyl]benzamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-4-[(N-methylsulfonylanilino)methyl]benzamide (CID 2262339) is N-(3-chloro-4-fluorophenyl)-4-[(N-methylsulfonylanilino)methyl]benzamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-4-[(N-methylsulfonylanilino)methyl]benzamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-4-[(N-methylsulfonylanilino)methyl]benzamide is CS(=O)(=O)N(Cc1ccc(C(=O)Nc2ccc(F)c(Cl)c2)cc1)c1ccccc1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-4-[(N-methylsulfonylanilino)methyl]benzamide?
The InChIKey is IHPIQHRSMZKEMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN2O3S/c1-29(27,28)25(18-5-3-2-4-6-18)14-15-7-9-16(10-8-15)21(26)24-17-11-12-20(23)19(22)13-17/h2-13H,14H2,1H3,(H,24,26).
What are the key properties of N-(3-chloro-4-fluorophenyl)-4-[(N-methylsulfonylanilino)methyl]benzamide?
N-(3-chloro-4-fluorophenyl)-4-[(N-methylsulfonylanilino)methyl]benzamide has a molecular weight of 432.90 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-4-[(N-methylsulfonylanilino)methyl]benzamide is sourced from PubChem (CID 2262339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).