4-[2-(2-amino-4-pyridinyl)-4-(trifluoromethyl)phenoxy]-5-chloro-2-fluoro-N-(5-fluoropyrimidin-2-yl)benzenesulfonamide;4-methylbenzenesulfonic acid

C29H21ClF5N5O6S2 — CID 86682363

IUPAC4-[2-(2-amino-4-pyridinyl)-4-(trifluoromethyl)phenoxy]-5-chloro-2-fluoro-N-(5-fluoropyrimidin-2-yl)benzenesulfonamide;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.Nc1cc(-c2cc(C(F)(F)F)ccc2Oc2cc(F)c(S(=O)(=O)Nc3ncc(F)cn3)cc2Cl)ccn1
InChIInChI=1S/C22H13ClF5N5O3S.C7H8O3S/c23-15-7-19(37(34,35)33-21-31-9-13(24)10-32-21)16(25)8-18(15)36-17-2-1-12(22(26,27)28)6-14(17)11-3-4-30-20(29)5-11;1-6-2-4-7(5-3-6)11(8,9)10/h1-10H,(H2,29,30)(H,31,32,33);2-5H,1H3,(H,8,9,10)
InChIKeyGHBQXXFYWZYLQW-UHFFFAOYSA-N
MW730.09 g/mol
LogP6.91
Rot. Bonds7

About 4-[2-(2-amino-4-pyridinyl)-4-(trifluoromethyl)phenoxy]-5-chloro-2-fluoro-N-(5-fluoropyrimidin-2-yl)benzenesulfonamide;4-methylbenzenesulfonic acid

4-[2-(2-amino-4-pyridinyl)-4-(trifluoromethyl)phenoxy]-5-chloro-2-fluoro-N-(5-fluoropyrimidin-2-yl)benzenesulfonamide;4-methylbenzenesulfonic acid (PubChem CID 86682363) has the molecular formula C29H21ClF5N5O6S2 and a molecular weight of 730.09 g/mol. Its IUPAC name is 4-[2-(2-amino-4-pyridinyl)-4-(trifluoromethyl)phenoxy]-5-chloro-2-fluoro-N-(5-fluoropyrimidin-2-yl)benzenesulfonamide;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name4-[2-(2-amino-4-pyridinyl)-4-(trifluoromethyl)phenoxy]-5-chloro-2-fluoro-N-(5-fluoropyrimidin-2-yl)benzenesulfonamide;4-methylbenzenesulfonic acid
PubChem CID86682363
Molecular FormulaC29H21ClF5N5O6S2
Molecular Weight730.09 g/mol
Exact Mass729.05
IUPAC Name4-[2-(2-amino-4-pyridinyl)-4-(trifluoromethyl)phenoxy]-5-chloro-2-fluoro-N-(5-fluoropyrimidin-2-yl)benzenesulfonamide;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.Nc1cc(-c2cc(C(F)(F)F)ccc2Oc2cc(F)c(S(=O)(=O)Nc3ncc(F)cn3)cc2Cl)ccn1
InChIInChI=1S/C22H13ClF5N5O3S.C7H8O3S/c23-15-7-19(37(34,35)33-21-31-9-13(24)10-32-21)16(25)8-18(15)36-17-2-1-12(22(26,27)28)6-14(17)11-3-4-30-20(29)5-11;1-6-2-4-7(5-3-6)11(8,9)10/h1-10H,(H2,29,30)(H,31,32,33);2-5H,1H3,(H,8,9,10)
InChIKeyGHBQXXFYWZYLQW-UHFFFAOYSA-N
XLogP6.91
TPSA174.46 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.09
LogP ≤ 56.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-amino-4-pyridinyl)-4-(trifluoromethyl)phenoxy]-5-chloro-2-fluoro-N-(5-fluoropyrimidin-2-yl)benzenesulfonamide;4-methylbenzenesulfonic acid?
The IUPAC name of 4-[2-(2-amino-4-pyridinyl)-4-(trifluoromethyl)phenoxy]-5-chloro-2-fluoro-N-(5-fluoropyrimidin-2-yl)benzenesulfonamide;4-methylbenzenesulfonic acid (CID 86682363) is 4-[2-(2-amino-4-pyridinyl)-4-(trifluoromethyl)phenoxy]-5-chloro-2-fluoro-N-(5-fluoropyrimidin-2-yl)benzenesulfonamide;4-methylbenzenesulfonic acid.
What is the SMILES notation for 4-[2-(2-amino-4-pyridinyl)-4-(trifluoromethyl)phenoxy]-5-chloro-2-fluoro-N-(5-fluoropyrimidin-2-yl)benzenesulfonamide;4-methylbenzenesulfonic acid?
The canonical SMILES for 4-[2-(2-amino-4-pyridinyl)-4-(trifluoromethyl)phenoxy]-5-chloro-2-fluoro-N-(5-fluoropyrimidin-2-yl)benzenesulfonamide;4-methylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)cc1.Nc1cc(-c2cc(C(F)(F)F)ccc2Oc2cc(F)c(S(=O)(=O)Nc3ncc(F)cn3)cc2Cl)ccn1.
What is the InChIKey of 4-[2-(2-amino-4-pyridinyl)-4-(trifluoromethyl)phenoxy]-5-chloro-2-fluoro-N-(5-fluoropyrimidin-2-yl)benzenesulfonamide;4-methylbenzenesulfonic acid?
The InChIKey is GHBQXXFYWZYLQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13ClF5N5O3S.C7H8O3S/c23-15-7-19(37(34,35)33-21-31-9-13(24)10-32-21)16(25)8-18(15)36-17-2-1-12(22(26,27)28)6-14(17)11-3-4-30-20(29)5-11;1-6-2-4-7(5-3-6)11(8,9)10/h1-10H,(H2,29,30)(H,31,32,33);2-5H,1H3,(H,8,9,10).
What are the key properties of 4-[2-(2-amino-4-pyridinyl)-4-(trifluoromethyl)phenoxy]-5-chloro-2-fluoro-N-(5-fluoropyrimidin-2-yl)benzenesulfonamide;4-methylbenzenesulfonic acid?
4-[2-(2-amino-4-pyridinyl)-4-(trifluoromethyl)phenoxy]-5-chloro-2-fluoro-N-(5-fluoropyrimidin-2-yl)benzenesulfonamide;4-methylbenzenesulfonic acid has a molecular weight of 730.09 g/mol, XLogP of 6.91, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-amino-4-pyridinyl)-4-(trifluoromethyl)phenoxy]-5-chloro-2-fluoro-N-(5-fluoropyrimidin-2-yl)benzenesulfonamide;4-methylbenzenesulfonic acid is sourced from PubChem (CID 86682363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).