3-(4-chloro-3-fluorophenyl)-N-[(6-methyl-3-pyridinyl)methyl]-5-methylsulfonylbenzamide

C21H18ClFN2O3S — CID 58188379

IUPAC3-(4-chloro-3-fluorophenyl)-N-[(6-methyl-3-pyridinyl)methyl]-5-methylsulfonylbenzamide
SMILESCc1ccc(CNC(=O)c2cc(-c3ccc(Cl)c(F)c3)cc(S(C)(=O)=O)c2)cn1
InChIInChI=1S/C21H18ClFN2O3S/c1-13-3-4-14(11-24-13)12-25-21(26)17-7-16(8-18(9-17)29(2,27)28)15-5-6-19(22)20(23)10-15/h3-11H,12H2,1-2H3,(H,25,26)
InChIKeyCFQQAPLLYAIBHX-UHFFFAOYSA-N
MW432.90 g/mol
LogP4.18
Rot. Bonds5

About 3-(4-chloro-3-fluorophenyl)-N-[(6-methyl-3-pyridinyl)methyl]-5-methylsulfonylbenzamide

3-(4-chloro-3-fluorophenyl)-N-[(6-methyl-3-pyridinyl)methyl]-5-methylsulfonylbenzamide (PubChem CID 58188379) has the molecular formula C21H18ClFN2O3S and a molecular weight of 432.90 g/mol. Its IUPAC name is 3-(4-chloro-3-fluorophenyl)-N-[(6-methyl-3-pyridinyl)methyl]-5-methylsulfonylbenzamide.

Molecular Properties

Compound Name3-(4-chloro-3-fluorophenyl)-N-[(6-methyl-3-pyridinyl)methyl]-5-methylsulfonylbenzamide
PubChem CID58188379
Molecular FormulaC21H18ClFN2O3S
Molecular Weight432.90 g/mol
Exact Mass432.07
IUPAC Name3-(4-chloro-3-fluorophenyl)-N-[(6-methyl-3-pyridinyl)methyl]-5-methylsulfonylbenzamide
SMILESCc1ccc(CNC(=O)c2cc(-c3ccc(Cl)c(F)c3)cc(S(C)(=O)=O)c2)cn1
InChIInChI=1S/C21H18ClFN2O3S/c1-13-3-4-14(11-24-13)12-25-21(26)17-7-16(8-18(9-17)29(2,27)28)15-5-6-19(22)20(23)10-15/h3-11H,12H2,1-2H3,(H,25,26)
InChIKeyCFQQAPLLYAIBHX-UHFFFAOYSA-N
XLogP4.18
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.90
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3-fluorophenyl)-N-[(6-methyl-3-pyridinyl)methyl]-5-methylsulfonylbenzamide?
The IUPAC name of 3-(4-chloro-3-fluorophenyl)-N-[(6-methyl-3-pyridinyl)methyl]-5-methylsulfonylbenzamide (CID 58188379) is 3-(4-chloro-3-fluorophenyl)-N-[(6-methyl-3-pyridinyl)methyl]-5-methylsulfonylbenzamide.
What is the SMILES notation for 3-(4-chloro-3-fluorophenyl)-N-[(6-methyl-3-pyridinyl)methyl]-5-methylsulfonylbenzamide?
The canonical SMILES for 3-(4-chloro-3-fluorophenyl)-N-[(6-methyl-3-pyridinyl)methyl]-5-methylsulfonylbenzamide is Cc1ccc(CNC(=O)c2cc(-c3ccc(Cl)c(F)c3)cc(S(C)(=O)=O)c2)cn1.
What is the InChIKey of 3-(4-chloro-3-fluorophenyl)-N-[(6-methyl-3-pyridinyl)methyl]-5-methylsulfonylbenzamide?
The InChIKey is CFQQAPLLYAIBHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN2O3S/c1-13-3-4-14(11-24-13)12-25-21(26)17-7-16(8-18(9-17)29(2,27)28)15-5-6-19(22)20(23)10-15/h3-11H,12H2,1-2H3,(H,25,26).
What are the key properties of 3-(4-chloro-3-fluorophenyl)-N-[(6-methyl-3-pyridinyl)methyl]-5-methylsulfonylbenzamide?
3-(4-chloro-3-fluorophenyl)-N-[(6-methyl-3-pyridinyl)methyl]-5-methylsulfonylbenzamide has a molecular weight of 432.90 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3-fluorophenyl)-N-[(6-methyl-3-pyridinyl)methyl]-5-methylsulfonylbenzamide is sourced from PubChem (CID 58188379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).