4-[2-(2-amino-4-pyridinyl)-4-(trifluoromethyl)phenoxy]-3-chloro-N-pyrimidin-4-ylbenzenesulfonamide

C22H15ClF3N5O3S — CID 71718129

IUPAC4-[2-(2-amino-4-pyridinyl)-4-(trifluoromethyl)phenoxy]-3-chloro-N-pyrimidin-4-ylbenzenesulfonamide
SMILESNc1cc(-c2cc(C(F)(F)F)ccc2Oc2ccc(S(=O)(=O)Nc3ccncn3)cc2Cl)ccn1
InChIInChI=1S/C22H15ClF3N5O3S/c23-17-11-15(35(32,33)31-21-6-7-28-12-30-21)2-4-19(17)34-18-3-1-14(22(24,25)26)10-16(18)13-5-8-29-20(27)9-13/h1-12H,(H2,27,29)(H,28,30,31)
InChIKeyVPIVQUQXYUNGPS-UHFFFAOYSA-N
MW521.91 g/mol
LogP5.39
Rot. Bonds6

About 4-[2-(2-amino-4-pyridinyl)-4-(trifluoromethyl)phenoxy]-3-chloro-N-pyrimidin-4-ylbenzenesulfonamide

4-[2-(2-amino-4-pyridinyl)-4-(trifluoromethyl)phenoxy]-3-chloro-N-pyrimidin-4-ylbenzenesulfonamide (PubChem CID 71718129) has the molecular formula C22H15ClF3N5O3S and a molecular weight of 521.91 g/mol. Its IUPAC name is 4-[2-(2-amino-4-pyridinyl)-4-(trifluoromethyl)phenoxy]-3-chloro-N-pyrimidin-4-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-[2-(2-amino-4-pyridinyl)-4-(trifluoromethyl)phenoxy]-3-chloro-N-pyrimidin-4-ylbenzenesulfonamide
PubChem CID71718129
Molecular FormulaC22H15ClF3N5O3S
Molecular Weight521.91 g/mol
Exact Mass521.05
IUPAC Name4-[2-(2-amino-4-pyridinyl)-4-(trifluoromethyl)phenoxy]-3-chloro-N-pyrimidin-4-ylbenzenesulfonamide
SMILESNc1cc(-c2cc(C(F)(F)F)ccc2Oc2ccc(S(=O)(=O)Nc3ccncn3)cc2Cl)ccn1
InChIInChI=1S/C22H15ClF3N5O3S/c23-17-11-15(35(32,33)31-21-6-7-28-12-30-21)2-4-19(17)34-18-3-1-14(22(24,25)26)10-16(18)13-5-8-29-20(27)9-13/h1-12H,(H2,27,29)(H,28,30,31)
InChIKeyVPIVQUQXYUNGPS-UHFFFAOYSA-N
XLogP5.39
TPSA120.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.91
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[2-(2-aminopyridin-4-yl)-4-(trifluoromethyl)phenoxy]-5-chloro-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 71716314
5-chloro-2-fluoro-N-(5-fluoropyridin-2-yl)-4-[2-piperidin-4-yl-4-(trifluoromethyl)phenoxy]benzenesulfonamide
CID 46841214
4-[2-(2-aminopyridin-4-yl)-4-chlorophenoxy]-5-chloro-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
CID 46841500
4-[2-(2-aminopyridin-4-yl)-4-chlorophenoxy]-5-chloro-2-fluoro-N-pyridazin-3-ylbenzenesulfonamide
CID 46841934
4-[2-(2-amino-4-pyridinyl)-4-chlorophenoxy]-5-chloro-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 71716313
4-(4-chloro-2-piperidin-4-ylphenoxy)-2,5-difluoro-N-(5-fluoro-2-pyridinyl)benzenesulfonamide
CID 71716814
4-[2-(2-amino-4-pyridinyl)-4-fluorophenoxy]-5-chloro-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
CID 71716859
3-chloro-4-(4-chloro-2-pyridazin-4-ylphenoxy)-N-pyrimidin-4-ylbenzenesulfonamide
CID 71717456
5-chloro-2-fluoro-4-[4-fluoro-2-(2-methylpyrazol-3-yl)phenoxy]-N-pyrimidin-4-ylbenzenesulfonamide
CID 71717458
5-chloro-2-fluoro-4-[2-pyridazin-4-yl-4-(trifluoromethoxy)phenoxy]-N-pyrimidin-2-ylbenzenesulfonamide
CID 71717481
5-chloro-4-(4-chloro-2-pyridazin-4-ylphenoxy)-2-fluoro-N-pyrimidin-2-ylbenzenesulfonamide
CID 71717484
4-[2-(6-amino-2-pyridinyl)-4-fluorophenoxy]-5-chloro-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 71717492

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-amino-4-pyridinyl)-4-(trifluoromethyl)phenoxy]-3-chloro-N-pyrimidin-4-ylbenzenesulfonamide?
The IUPAC name of 4-[2-(2-amino-4-pyridinyl)-4-(trifluoromethyl)phenoxy]-3-chloro-N-pyrimidin-4-ylbenzenesulfonamide (CID 71718129) is 4-[2-(2-amino-4-pyridinyl)-4-(trifluoromethyl)phenoxy]-3-chloro-N-pyrimidin-4-ylbenzenesulfonamide.
What is the SMILES notation for 4-[2-(2-amino-4-pyridinyl)-4-(trifluoromethyl)phenoxy]-3-chloro-N-pyrimidin-4-ylbenzenesulfonamide?
The canonical SMILES for 4-[2-(2-amino-4-pyridinyl)-4-(trifluoromethyl)phenoxy]-3-chloro-N-pyrimidin-4-ylbenzenesulfonamide is Nc1cc(-c2cc(C(F)(F)F)ccc2Oc2ccc(S(=O)(=O)Nc3ccncn3)cc2Cl)ccn1.
What is the InChIKey of 4-[2-(2-amino-4-pyridinyl)-4-(trifluoromethyl)phenoxy]-3-chloro-N-pyrimidin-4-ylbenzenesulfonamide?
The InChIKey is VPIVQUQXYUNGPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClF3N5O3S/c23-17-11-15(35(32,33)31-21-6-7-28-12-30-21)2-4-19(17)34-18-3-1-14(22(24,25)26)10-16(18)13-5-8-29-20(27)9-13/h1-12H,(H2,27,29)(H,28,30,31).
What are the key properties of 4-[2-(2-amino-4-pyridinyl)-4-(trifluoromethyl)phenoxy]-3-chloro-N-pyrimidin-4-ylbenzenesulfonamide?
4-[2-(2-amino-4-pyridinyl)-4-(trifluoromethyl)phenoxy]-3-chloro-N-pyrimidin-4-ylbenzenesulfonamide has a molecular weight of 521.91 g/mol, XLogP of 5.39, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-amino-4-pyridinyl)-4-(trifluoromethyl)phenoxy]-3-chloro-N-pyrimidin-4-ylbenzenesulfonamide is sourced from PubChem (CID 71718129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).