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

C22H20ClFN2O3S — CID 1320355

IUPACN-(3-chloro-4-fluorophenyl)-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide
SMILESCc1ccc(CN(c2ccc(C(=O)Nc3ccc(F)c(Cl)c3)cc2)S(C)(=O)=O)cc1
InChIInChI=1S/C22H20ClFN2O3S/c1-15-3-5-16(6-4-15)14-26(30(2,28)29)19-10-7-17(8-11-19)22(27)25-18-9-12-21(24)20(23)13-18/h3-13H,14H2,1-2H3,(H,25,27)
InChIKeyRSODIENGHHUZAR-UHFFFAOYSA-N
MW446.93 g/mol
LogP5.01
Rot. Bonds6

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

N-(3-chloro-4-fluorophenyl)-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide (PubChem CID 1320355) has the molecular formula C22H20ClFN2O3S and a molecular weight of 446.93 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide
PubChem CID1320355
Molecular FormulaC22H20ClFN2O3S
Molecular Weight446.93 g/mol
Exact Mass446.09
IUPAC NameN-(3-chloro-4-fluorophenyl)-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide
SMILESCc1ccc(CN(c2ccc(C(=O)Nc3ccc(F)c(Cl)c3)cc2)S(C)(=O)=O)cc1
InChIInChI=1S/C22H20ClFN2O3S/c1-15-3-5-16(6-4-15)14-26(30(2,28)29)19-10-7-17(8-11-19)22(27)25-18-9-12-21(24)20(23)13-18/h3-13H,14H2,1-2H3,(H,25,27)
InChIKeyRSODIENGHHUZAR-UHFFFAOYSA-N
XLogP5.01
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.93
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

CID 137631891
CID 137631891
CID 2260550
CID 2260550
CID 3492355
CID 3492355
CID 1020207
CID 1020207
CID 14998858
CID 14998858
CID 146301388
CID 146301388
CID 146649724
CID 146649724
CID 146649763
CID 146649763
CID 146649764
CID 146649764
CID 146649766
CID 146649766
CID 146649767
CID 146649767
CID 651717
CID 651717

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide (CID 1320355) is N-(3-chloro-4-fluorophenyl)-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide is Cc1ccc(CN(c2ccc(C(=O)Nc3ccc(F)c(Cl)c3)cc2)S(C)(=O)=O)cc1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide?
The InChIKey is RSODIENGHHUZAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN2O3S/c1-15-3-5-16(6-4-15)14-26(30(2,28)29)19-10-7-17(8-11-19)22(27)25-18-9-12-21(24)20(23)13-18/h3-13H,14H2,1-2H3,(H,25,27).
What are the key properties of N-(3-chloro-4-fluorophenyl)-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide?
N-(3-chloro-4-fluorophenyl)-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide has a molecular weight of 446.93 g/mol, XLogP of 5.01, 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-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide is sourced from PubChem (CID 1320355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).