4-tert-butyl-2-(2-chloro-4-fluorophenoxy)-N-(5-methylsulfonyl-3-pyridinyl)benzamide

C23H22ClFN2O4S — CID 25260962

IUPAC4-tert-butyl-2-(2-chloro-4-fluorophenoxy)-N-(5-methylsulfonyl-3-pyridinyl)benzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2cncc(S(C)(=O)=O)c2)c(Oc2ccc(F)cc2Cl)c1
InChIInChI=1S/C23H22ClFN2O4S/c1-23(2,3)14-5-7-18(21(9-14)31-20-8-6-15(25)10-19(20)24)22(28)27-16-11-17(13-26-12-16)32(4,29)30/h5-13H,1-4H3,(H,27,28)
InChIKeyZANGRVQYHNDUOM-UHFFFAOYSA-N
MW476.96 g/mol
LogP5.62
Rot. Bonds5

About 4-tert-butyl-2-(2-chloro-4-fluorophenoxy)-N-(5-methylsulfonyl-3-pyridinyl)benzamide

4-tert-butyl-2-(2-chloro-4-fluorophenoxy)-N-(5-methylsulfonyl-3-pyridinyl)benzamide (PubChem CID 25260962) has the molecular formula C23H22ClFN2O4S and a molecular weight of 476.96 g/mol. Its IUPAC name is 4-tert-butyl-2-(2-chloro-4-fluorophenoxy)-N-(5-methylsulfonyl-3-pyridinyl)benzamide.

Molecular Properties

Compound Name4-tert-butyl-2-(2-chloro-4-fluorophenoxy)-N-(5-methylsulfonyl-3-pyridinyl)benzamide
PubChem CID25260962
Molecular FormulaC23H22ClFN2O4S
Molecular Weight476.96 g/mol
Exact Mass476.10
IUPAC Name4-tert-butyl-2-(2-chloro-4-fluorophenoxy)-N-(5-methylsulfonyl-3-pyridinyl)benzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2cncc(S(C)(=O)=O)c2)c(Oc2ccc(F)cc2Cl)c1
InChIInChI=1S/C23H22ClFN2O4S/c1-23(2,3)14-5-7-18(21(9-14)31-20-8-6-15(25)10-19(20)24)22(28)27-16-11-17(13-26-12-16)32(4,29)30/h5-13H,1-4H3,(H,27,28)
InChIKeyZANGRVQYHNDUOM-UHFFFAOYSA-N
XLogP5.62
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.96
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-(2-chloro-4-fluorophenoxy)-N-(5-methylsulfonyl-3-pyridinyl)benzamide?
The IUPAC name of 4-tert-butyl-2-(2-chloro-4-fluorophenoxy)-N-(5-methylsulfonyl-3-pyridinyl)benzamide (CID 25260962) is 4-tert-butyl-2-(2-chloro-4-fluorophenoxy)-N-(5-methylsulfonyl-3-pyridinyl)benzamide.
What is the SMILES notation for 4-tert-butyl-2-(2-chloro-4-fluorophenoxy)-N-(5-methylsulfonyl-3-pyridinyl)benzamide?
The canonical SMILES for 4-tert-butyl-2-(2-chloro-4-fluorophenoxy)-N-(5-methylsulfonyl-3-pyridinyl)benzamide is CC(C)(C)c1ccc(C(=O)Nc2cncc(S(C)(=O)=O)c2)c(Oc2ccc(F)cc2Cl)c1.
What is the InChIKey of 4-tert-butyl-2-(2-chloro-4-fluorophenoxy)-N-(5-methylsulfonyl-3-pyridinyl)benzamide?
The InChIKey is ZANGRVQYHNDUOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN2O4S/c1-23(2,3)14-5-7-18(21(9-14)31-20-8-6-15(25)10-19(20)24)22(28)27-16-11-17(13-26-12-16)32(4,29)30/h5-13H,1-4H3,(H,27,28).
What are the key properties of 4-tert-butyl-2-(2-chloro-4-fluorophenoxy)-N-(5-methylsulfonyl-3-pyridinyl)benzamide?
4-tert-butyl-2-(2-chloro-4-fluorophenoxy)-N-(5-methylsulfonyl-3-pyridinyl)benzamide has a molecular weight of 476.96 g/mol, XLogP of 5.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-(2-chloro-4-fluorophenoxy)-N-(5-methylsulfonyl-3-pyridinyl)benzamide is sourced from PubChem (CID 25260962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).