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

C23H26ClFN2O4S — CID 158334197

IUPAC4-tert-butyl-2-(2-chloro-4-fluorophenoxy)-N-(5-methylsulfonyl-3-pyridinyl)benzamide;molecular hydrogen
SMILESCC(C)(C)c1ccc(C(=O)Nc2cncc(S(C)(=O)=O)c2)c(Oc2ccc(F)cc2Cl)c1.[H][H].[H][H]
InChIInChI=1S/C23H22ClFN2O4S.2H2/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);2*1H
InChIKeyGQJMHGFKTXWQEB-UHFFFAOYSA-N
MW480.99 g/mol
LogP6.11
Rot. Bonds5

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

4-tert-butyl-2-(2-chloro-4-fluorophenoxy)-N-(5-methylsulfonyl-3-pyridinyl)benzamide;molecular hydrogen (PubChem CID 158334197) has the molecular formula C23H26ClFN2O4S and a molecular weight of 480.99 g/mol. Its IUPAC name is 4-tert-butyl-2-(2-chloro-4-fluorophenoxy)-N-(5-methylsulfonyl-3-pyridinyl)benzamide;molecular hydrogen.

Molecular Properties

Compound Name4-tert-butyl-2-(2-chloro-4-fluorophenoxy)-N-(5-methylsulfonyl-3-pyridinyl)benzamide;molecular hydrogen
PubChem CID158334197
Molecular FormulaC23H26ClFN2O4S
Molecular Weight480.99 g/mol
Exact Mass480.13
IUPAC Name4-tert-butyl-2-(2-chloro-4-fluorophenoxy)-N-(5-methylsulfonyl-3-pyridinyl)benzamide;molecular hydrogen
SMILESCC(C)(C)c1ccc(C(=O)Nc2cncc(S(C)(=O)=O)c2)c(Oc2ccc(F)cc2Cl)c1.[H][H].[H][H]
InChIInChI=1S/C23H22ClFN2O4S.2H2/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);2*1H
InChIKeyGQJMHGFKTXWQEB-UHFFFAOYSA-N
XLogP6.11
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.99
LogP ≤ 56.11
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;molecular hydrogen?
The IUPAC name of 4-tert-butyl-2-(2-chloro-4-fluorophenoxy)-N-(5-methylsulfonyl-3-pyridinyl)benzamide;molecular hydrogen (CID 158334197) is 4-tert-butyl-2-(2-chloro-4-fluorophenoxy)-N-(5-methylsulfonyl-3-pyridinyl)benzamide;molecular hydrogen.
What is the SMILES notation for 4-tert-butyl-2-(2-chloro-4-fluorophenoxy)-N-(5-methylsulfonyl-3-pyridinyl)benzamide;molecular hydrogen?
The canonical SMILES for 4-tert-butyl-2-(2-chloro-4-fluorophenoxy)-N-(5-methylsulfonyl-3-pyridinyl)benzamide;molecular hydrogen is CC(C)(C)c1ccc(C(=O)Nc2cncc(S(C)(=O)=O)c2)c(Oc2ccc(F)cc2Cl)c1.[H][H].[H][H].
What is the InChIKey of 4-tert-butyl-2-(2-chloro-4-fluorophenoxy)-N-(5-methylsulfonyl-3-pyridinyl)benzamide;molecular hydrogen?
The InChIKey is GQJMHGFKTXWQEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN2O4S.2H2/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);2*1H.
What are the key properties of 4-tert-butyl-2-(2-chloro-4-fluorophenoxy)-N-(5-methylsulfonyl-3-pyridinyl)benzamide;molecular hydrogen?
4-tert-butyl-2-(2-chloro-4-fluorophenoxy)-N-(5-methylsulfonyl-3-pyridinyl)benzamide;molecular hydrogen has a molecular weight of 480.99 g/mol, XLogP of 6.11, 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;molecular hydrogen is sourced from PubChem (CID 158334197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).