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

C22H21ClFN3O4S — CID 25227465

IUPAC4-tert-butyl-2-(2-chloro-4-fluorophenoxy)-N-(5-sulfamoyl-3-pyridinyl)benzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2cncc(S(N)(=O)=O)c2)c(Oc2ccc(F)cc2Cl)c1
InChIInChI=1S/C22H21ClFN3O4S/c1-22(2,3)13-4-6-17(20(8-13)31-19-7-5-14(24)9-18(19)23)21(28)27-15-10-16(12-26-11-15)32(25,29)30/h4-12H,1-3H3,(H,27,28)(H2,25,29,30)
InChIKeyXVVCAYBMCAOHRL-UHFFFAOYSA-N
MW477.95 g/mol
LogP4.86
Rot. Bonds5

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

4-tert-butyl-2-(2-chloro-4-fluorophenoxy)-N-(5-sulfamoyl-3-pyridinyl)benzamide (PubChem CID 25227465) has the molecular formula C22H21ClFN3O4S and a molecular weight of 477.95 g/mol. Its IUPAC name is 4-tert-butyl-2-(2-chloro-4-fluorophenoxy)-N-(5-sulfamoyl-3-pyridinyl)benzamide.

Molecular Properties

Compound Name4-tert-butyl-2-(2-chloro-4-fluorophenoxy)-N-(5-sulfamoyl-3-pyridinyl)benzamide
PubChem CID25227465
Molecular FormulaC22H21ClFN3O4S
Molecular Weight477.95 g/mol
Exact Mass477.09
IUPAC Name4-tert-butyl-2-(2-chloro-4-fluorophenoxy)-N-(5-sulfamoyl-3-pyridinyl)benzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2cncc(S(N)(=O)=O)c2)c(Oc2ccc(F)cc2Cl)c1
InChIInChI=1S/C22H21ClFN3O4S/c1-22(2,3)13-4-6-17(20(8-13)31-19-7-5-14(24)9-18(19)23)21(28)27-15-10-16(12-26-11-15)32(25,29)30/h4-12H,1-3H3,(H,27,28)(H2,25,29,30)
InChIKeyXVVCAYBMCAOHRL-UHFFFAOYSA-N
XLogP4.86
TPSA111.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.95
LogP ≤ 54.86
H-Bond Donors ≤ 52
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-sulfamoyl-3-pyridinyl)benzamide?
The IUPAC name of 4-tert-butyl-2-(2-chloro-4-fluorophenoxy)-N-(5-sulfamoyl-3-pyridinyl)benzamide (CID 25227465) is 4-tert-butyl-2-(2-chloro-4-fluorophenoxy)-N-(5-sulfamoyl-3-pyridinyl)benzamide.
What is the SMILES notation for 4-tert-butyl-2-(2-chloro-4-fluorophenoxy)-N-(5-sulfamoyl-3-pyridinyl)benzamide?
The canonical SMILES for 4-tert-butyl-2-(2-chloro-4-fluorophenoxy)-N-(5-sulfamoyl-3-pyridinyl)benzamide is CC(C)(C)c1ccc(C(=O)Nc2cncc(S(N)(=O)=O)c2)c(Oc2ccc(F)cc2Cl)c1.
What is the InChIKey of 4-tert-butyl-2-(2-chloro-4-fluorophenoxy)-N-(5-sulfamoyl-3-pyridinyl)benzamide?
The InChIKey is XVVCAYBMCAOHRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN3O4S/c1-22(2,3)13-4-6-17(20(8-13)31-19-7-5-14(24)9-18(19)23)21(28)27-15-10-16(12-26-11-15)32(25,29)30/h4-12H,1-3H3,(H,27,28)(H2,25,29,30).
What are the key properties of 4-tert-butyl-2-(2-chloro-4-fluorophenoxy)-N-(5-sulfamoyl-3-pyridinyl)benzamide?
4-tert-butyl-2-(2-chloro-4-fluorophenoxy)-N-(5-sulfamoyl-3-pyridinyl)benzamide has a molecular weight of 477.95 g/mol, XLogP of 4.86, 5 rotatable bonds, 2 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-sulfamoyl-3-pyridinyl)benzamide is sourced from PubChem (CID 25227465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).