5-[4-[4-[chloro(difluoro)methoxy]anilino]phthalazin-1-yl]-N-(1-hydroxy-2-methylpropan-2-yl)-2-methylbenzenesulfonamide

C26H25ClF2N4O4S — CID 5292453

IUPAC5-[4-[4-[chloro(difluoro)methoxy]anilino]phthalazin-1-yl]-N-(1-hydroxy-2-methylpropan-2-yl)-2-methylbenzenesulfonamide
SMILESCc1ccc(-c2nnc(Nc3ccc(OC(F)(F)Cl)cc3)c3ccccc23)cc1S(=O)(=O)NC(C)(C)CO
InChIInChI=1S/C26H25ClF2N4O4S/c1-16-8-9-17(14-22(16)38(35,36)33-25(2,3)15-34)23-20-6-4-5-7-21(20)24(32-31-23)30-18-10-12-19(13-11-18)37-26(27,28)29/h4-14,33-34H,15H2,1-3H3,(H,30,32)
InChIKeyVHFWONLJEUKNSJ-UHFFFAOYSA-N
MW563.03 g/mol
LogP5.57
Rot. Bonds9

About 5-[4-[4-[chloro(difluoro)methoxy]anilino]phthalazin-1-yl]-N-(1-hydroxy-2-methylpropan-2-yl)-2-methylbenzenesulfonamide

5-[4-[4-[chloro(difluoro)methoxy]anilino]phthalazin-1-yl]-N-(1-hydroxy-2-methylpropan-2-yl)-2-methylbenzenesulfonamide (PubChem CID 5292453) has the molecular formula C26H25ClF2N4O4S and a molecular weight of 563.03 g/mol. Its IUPAC name is 5-[4-[4-[chloro(difluoro)methoxy]anilino]phthalazin-1-yl]-N-(1-hydroxy-2-methylpropan-2-yl)-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-[4-[4-[chloro(difluoro)methoxy]anilino]phthalazin-1-yl]-N-(1-hydroxy-2-methylpropan-2-yl)-2-methylbenzenesulfonamide
PubChem CID5292453
Molecular FormulaC26H25ClF2N4O4S
Molecular Weight563.03 g/mol
Exact Mass562.13
IUPAC Name5-[4-[4-[chloro(difluoro)methoxy]anilino]phthalazin-1-yl]-N-(1-hydroxy-2-methylpropan-2-yl)-2-methylbenzenesulfonamide
SMILESCc1ccc(-c2nnc(Nc3ccc(OC(F)(F)Cl)cc3)c3ccccc23)cc1S(=O)(=O)NC(C)(C)CO
InChIInChI=1S/C26H25ClF2N4O4S/c1-16-8-9-17(14-22(16)38(35,36)33-25(2,3)15-34)23-20-6-4-5-7-21(20)24(32-31-23)30-18-10-12-19(13-11-18)37-26(27,28)29/h4-14,33-34H,15H2,1-3H3,(H,30,32)
InChIKeyVHFWONLJEUKNSJ-UHFFFAOYSA-N
XLogP5.57
TPSA113.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.03
LogP ≤ 55.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[chloro(difluoro)methoxy]anilino]phthalazin-1-yl]-N-(1-hydroxy-2-methylpropan-2-yl)-2-methylbenzenesulfonamide?
The IUPAC name of 5-[4-[4-[chloro(difluoro)methoxy]anilino]phthalazin-1-yl]-N-(1-hydroxy-2-methylpropan-2-yl)-2-methylbenzenesulfonamide (CID 5292453) is 5-[4-[4-[chloro(difluoro)methoxy]anilino]phthalazin-1-yl]-N-(1-hydroxy-2-methylpropan-2-yl)-2-methylbenzenesulfonamide.
What is the SMILES notation for 5-[4-[4-[chloro(difluoro)methoxy]anilino]phthalazin-1-yl]-N-(1-hydroxy-2-methylpropan-2-yl)-2-methylbenzenesulfonamide?
The canonical SMILES for 5-[4-[4-[chloro(difluoro)methoxy]anilino]phthalazin-1-yl]-N-(1-hydroxy-2-methylpropan-2-yl)-2-methylbenzenesulfonamide is Cc1ccc(-c2nnc(Nc3ccc(OC(F)(F)Cl)cc3)c3ccccc23)cc1S(=O)(=O)NC(C)(C)CO.
What is the InChIKey of 5-[4-[4-[chloro(difluoro)methoxy]anilino]phthalazin-1-yl]-N-(1-hydroxy-2-methylpropan-2-yl)-2-methylbenzenesulfonamide?
The InChIKey is VHFWONLJEUKNSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClF2N4O4S/c1-16-8-9-17(14-22(16)38(35,36)33-25(2,3)15-34)23-20-6-4-5-7-21(20)24(32-31-23)30-18-10-12-19(13-11-18)37-26(27,28)29/h4-14,33-34H,15H2,1-3H3,(H,30,32).
What are the key properties of 5-[4-[4-[chloro(difluoro)methoxy]anilino]phthalazin-1-yl]-N-(1-hydroxy-2-methylpropan-2-yl)-2-methylbenzenesulfonamide?
5-[4-[4-[chloro(difluoro)methoxy]anilino]phthalazin-1-yl]-N-(1-hydroxy-2-methylpropan-2-yl)-2-methylbenzenesulfonamide has a molecular weight of 563.03 g/mol, XLogP of 5.57, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-[chloro(difluoro)methoxy]anilino]phthalazin-1-yl]-N-(1-hydroxy-2-methylpropan-2-yl)-2-methylbenzenesulfonamide is sourced from PubChem (CID 5292453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).