3-chloro-N-[4-(4-fluoro-2-methoxyphenyl)-6-methyl-3-pyridinyl]-N-methyl-5-methylsulfonylbenzamide

C22H20ClFN2O4S — CID 70663238

IUPAC3-chloro-N-[4-(4-fluoro-2-methoxyphenyl)-6-methyl-3-pyridinyl]-N-methyl-5-methylsulfonylbenzamide
SMILESCOc1cc(F)ccc1-c1cc(C)ncc1N(C)C(=O)c1cc(Cl)cc(S(C)(=O)=O)c1
InChIInChI=1S/C22H20ClFN2O4S/c1-13-7-19(18-6-5-16(24)11-21(18)30-3)20(12-25-13)26(2)22(27)14-8-15(23)10-17(9-14)31(4,28)29/h5-12H,1-4H3
InChIKeyMGRXSHPTJKEZBH-UHFFFAOYSA-N
MW462.93 g/mol
LogP4.54
Rot. Bonds5

About 3-chloro-N-[4-(4-fluoro-2-methoxyphenyl)-6-methyl-3-pyridinyl]-N-methyl-5-methylsulfonylbenzamide

3-chloro-N-[4-(4-fluoro-2-methoxyphenyl)-6-methyl-3-pyridinyl]-N-methyl-5-methylsulfonylbenzamide (PubChem CID 70663238) has the molecular formula C22H20ClFN2O4S and a molecular weight of 462.93 g/mol. Its IUPAC name is 3-chloro-N-[4-(4-fluoro-2-methoxyphenyl)-6-methyl-3-pyridinyl]-N-methyl-5-methylsulfonylbenzamide.

Molecular Properties

Compound Name3-chloro-N-[4-(4-fluoro-2-methoxyphenyl)-6-methyl-3-pyridinyl]-N-methyl-5-methylsulfonylbenzamide
PubChem CID70663238
Molecular FormulaC22H20ClFN2O4S
Molecular Weight462.93 g/mol
Exact Mass462.08
IUPAC Name3-chloro-N-[4-(4-fluoro-2-methoxyphenyl)-6-methyl-3-pyridinyl]-N-methyl-5-methylsulfonylbenzamide
SMILESCOc1cc(F)ccc1-c1cc(C)ncc1N(C)C(=O)c1cc(Cl)cc(S(C)(=O)=O)c1
InChIInChI=1S/C22H20ClFN2O4S/c1-13-7-19(18-6-5-16(24)11-21(18)30-3)20(12-25-13)26(2)22(27)14-8-15(23)10-17(9-14)31(4,28)29/h5-12H,1-4H3
InChIKeyMGRXSHPTJKEZBH-UHFFFAOYSA-N
XLogP4.54
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.93
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-(4-fluoro-2-methoxyphenyl)-6-methyl-3-pyridinyl]-N-methyl-5-methylsulfonylbenzamide?
The IUPAC name of 3-chloro-N-[4-(4-fluoro-2-methoxyphenyl)-6-methyl-3-pyridinyl]-N-methyl-5-methylsulfonylbenzamide (CID 70663238) is 3-chloro-N-[4-(4-fluoro-2-methoxyphenyl)-6-methyl-3-pyridinyl]-N-methyl-5-methylsulfonylbenzamide.
What is the SMILES notation for 3-chloro-N-[4-(4-fluoro-2-methoxyphenyl)-6-methyl-3-pyridinyl]-N-methyl-5-methylsulfonylbenzamide?
The canonical SMILES for 3-chloro-N-[4-(4-fluoro-2-methoxyphenyl)-6-methyl-3-pyridinyl]-N-methyl-5-methylsulfonylbenzamide is COc1cc(F)ccc1-c1cc(C)ncc1N(C)C(=O)c1cc(Cl)cc(S(C)(=O)=O)c1.
What is the InChIKey of 3-chloro-N-[4-(4-fluoro-2-methoxyphenyl)-6-methyl-3-pyridinyl]-N-methyl-5-methylsulfonylbenzamide?
The InChIKey is MGRXSHPTJKEZBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN2O4S/c1-13-7-19(18-6-5-16(24)11-21(18)30-3)20(12-25-13)26(2)22(27)14-8-15(23)10-17(9-14)31(4,28)29/h5-12H,1-4H3.
What are the key properties of 3-chloro-N-[4-(4-fluoro-2-methoxyphenyl)-6-methyl-3-pyridinyl]-N-methyl-5-methylsulfonylbenzamide?
3-chloro-N-[4-(4-fluoro-2-methoxyphenyl)-6-methyl-3-pyridinyl]-N-methyl-5-methylsulfonylbenzamide has a molecular weight of 462.93 g/mol, XLogP of 4.54, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[4-(4-fluoro-2-methoxyphenyl)-6-methyl-3-pyridinyl]-N-methyl-5-methylsulfonylbenzamide is sourced from PubChem (CID 70663238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).