2-methyl-N-(pyridin-2-ylmethyl)-5-[4-[4-(trifluoromethoxy)anilino]phthalazin-1-yl]benzenesulfonamide

C28H22F3N5O3S — CID 5292285

IUPAC2-methyl-N-(pyridin-2-ylmethyl)-5-[4-[4-(trifluoromethoxy)anilino]phthalazin-1-yl]benzenesulfonamide
SMILESCc1ccc(-c2nnc(Nc3ccc(OC(F)(F)F)cc3)c3ccccc23)cc1S(=O)(=O)NCc1ccccn1
InChIInChI=1S/C28H22F3N5O3S/c1-18-9-10-19(16-25(18)40(37,38)33-17-21-6-4-5-15-32-21)26-23-7-2-3-8-24(23)27(36-35-26)34-20-11-13-22(14-12-20)39-28(29,30)31/h2-16,33H,17H2,1H3,(H,34,36)
InChIKeyABWVUZRSKFWDMD-UHFFFAOYSA-N
MW565.58 g/mol
LogP6.12
Rot. Bonds8

About 2-methyl-N-(pyridin-2-ylmethyl)-5-[4-[4-(trifluoromethoxy)anilino]phthalazin-1-yl]benzenesulfonamide

2-methyl-N-(pyridin-2-ylmethyl)-5-[4-[4-(trifluoromethoxy)anilino]phthalazin-1-yl]benzenesulfonamide (PubChem CID 5292285) has the molecular formula C28H22F3N5O3S and a molecular weight of 565.58 g/mol. Its IUPAC name is 2-methyl-N-(pyridin-2-ylmethyl)-5-[4-[4-(trifluoromethoxy)anilino]phthalazin-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-methyl-N-(pyridin-2-ylmethyl)-5-[4-[4-(trifluoromethoxy)anilino]phthalazin-1-yl]benzenesulfonamide
PubChem CID5292285
Molecular FormulaC28H22F3N5O3S
Molecular Weight565.58 g/mol
Exact Mass565.14
IUPAC Name2-methyl-N-(pyridin-2-ylmethyl)-5-[4-[4-(trifluoromethoxy)anilino]phthalazin-1-yl]benzenesulfonamide
SMILESCc1ccc(-c2nnc(Nc3ccc(OC(F)(F)F)cc3)c3ccccc23)cc1S(=O)(=O)NCc1ccccn1
InChIInChI=1S/C28H22F3N5O3S/c1-18-9-10-19(16-25(18)40(37,38)33-17-21-6-4-5-15-32-21)26-23-7-2-3-8-24(23)27(36-35-26)34-20-11-13-22(14-12-20)39-28(29,30)31/h2-16,33H,17H2,1H3,(H,34,36)
InChIKeyABWVUZRSKFWDMD-UHFFFAOYSA-N
XLogP6.12
TPSA106.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.58
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(pyridin-2-ylmethyl)-5-[4-[4-(trifluoromethoxy)anilino]phthalazin-1-yl]benzenesulfonamide?
The IUPAC name of 2-methyl-N-(pyridin-2-ylmethyl)-5-[4-[4-(trifluoromethoxy)anilino]phthalazin-1-yl]benzenesulfonamide (CID 5292285) is 2-methyl-N-(pyridin-2-ylmethyl)-5-[4-[4-(trifluoromethoxy)anilino]phthalazin-1-yl]benzenesulfonamide.
What is the SMILES notation for 2-methyl-N-(pyridin-2-ylmethyl)-5-[4-[4-(trifluoromethoxy)anilino]phthalazin-1-yl]benzenesulfonamide?
The canonical SMILES for 2-methyl-N-(pyridin-2-ylmethyl)-5-[4-[4-(trifluoromethoxy)anilino]phthalazin-1-yl]benzenesulfonamide is Cc1ccc(-c2nnc(Nc3ccc(OC(F)(F)F)cc3)c3ccccc23)cc1S(=O)(=O)NCc1ccccn1.
What is the InChIKey of 2-methyl-N-(pyridin-2-ylmethyl)-5-[4-[4-(trifluoromethoxy)anilino]phthalazin-1-yl]benzenesulfonamide?
The InChIKey is ABWVUZRSKFWDMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F3N5O3S/c1-18-9-10-19(16-25(18)40(37,38)33-17-21-6-4-5-15-32-21)26-23-7-2-3-8-24(23)27(36-35-26)34-20-11-13-22(14-12-20)39-28(29,30)31/h2-16,33H,17H2,1H3,(H,34,36).
What are the key properties of 2-methyl-N-(pyridin-2-ylmethyl)-5-[4-[4-(trifluoromethoxy)anilino]phthalazin-1-yl]benzenesulfonamide?
2-methyl-N-(pyridin-2-ylmethyl)-5-[4-[4-(trifluoromethoxy)anilino]phthalazin-1-yl]benzenesulfonamide has a molecular weight of 565.58 g/mol, XLogP of 6.12, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(pyridin-2-ylmethyl)-5-[4-[4-(trifluoromethoxy)anilino]phthalazin-1-yl]benzenesulfonamide is sourced from PubChem (CID 5292285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).