N-tert-butyl-5-[4-(3-hydroxyanilino)phthalazin-1-yl]-2-methylbenzenesulfonamide

C25H26N4O3S — CID 1391651

IUPACN-tert-butyl-5-[4-(3-hydroxyanilino)phthalazin-1-yl]-2-methylbenzenesulfonamide
SMILESCc1ccc(-c2nnc(Nc3cccc(O)c3)c3ccccc23)cc1S(=O)(=O)NC(C)(C)C
InChIInChI=1S/C25H26N4O3S/c1-16-12-13-17(14-22(16)33(31,32)29-25(2,3)4)23-20-10-5-6-11-21(20)24(28-27-23)26-18-8-7-9-19(30)15-18/h5-15,29-30H,1-4H3,(H,26,28)
InChIKeyFLHHRCGZRSFLID-UHFFFAOYSA-N
MW462.58 g/mol
LogP5.13
Rot. Bonds5

About N-tert-butyl-5-[4-(3-hydroxyanilino)phthalazin-1-yl]-2-methylbenzenesulfonamide

N-tert-butyl-5-[4-(3-hydroxyanilino)phthalazin-1-yl]-2-methylbenzenesulfonamide (PubChem CID 1391651) has the molecular formula C25H26N4O3S and a molecular weight of 462.58 g/mol. Its IUPAC name is N-tert-butyl-5-[4-(3-hydroxyanilino)phthalazin-1-yl]-2-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-tert-butyl-5-[4-(3-hydroxyanilino)phthalazin-1-yl]-2-methylbenzenesulfonamide
PubChem CID1391651
Molecular FormulaC25H26N4O3S
Molecular Weight462.58 g/mol
Exact Mass462.17
IUPAC NameN-tert-butyl-5-[4-(3-hydroxyanilino)phthalazin-1-yl]-2-methylbenzenesulfonamide
SMILESCc1ccc(-c2nnc(Nc3cccc(O)c3)c3ccccc23)cc1S(=O)(=O)NC(C)(C)C
InChIInChI=1S/C25H26N4O3S/c1-16-12-13-17(14-22(16)33(31,32)29-25(2,3)4)23-20-10-5-6-11-21(20)24(28-27-23)26-18-8-7-9-19(30)15-18/h5-15,29-30H,1-4H3,(H,26,28)
InChIKeyFLHHRCGZRSFLID-UHFFFAOYSA-N
XLogP5.13
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.58
LogP ≤ 55.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-5-[4-(3-hydroxyanilino)phthalazin-1-yl]-2-methylbenzenesulfonamide?
The IUPAC name of N-tert-butyl-5-[4-(3-hydroxyanilino)phthalazin-1-yl]-2-methylbenzenesulfonamide (CID 1391651) is N-tert-butyl-5-[4-(3-hydroxyanilino)phthalazin-1-yl]-2-methylbenzenesulfonamide.
What is the SMILES notation for N-tert-butyl-5-[4-(3-hydroxyanilino)phthalazin-1-yl]-2-methylbenzenesulfonamide?
The canonical SMILES for N-tert-butyl-5-[4-(3-hydroxyanilino)phthalazin-1-yl]-2-methylbenzenesulfonamide is Cc1ccc(-c2nnc(Nc3cccc(O)c3)c3ccccc23)cc1S(=O)(=O)NC(C)(C)C.
What is the InChIKey of N-tert-butyl-5-[4-(3-hydroxyanilino)phthalazin-1-yl]-2-methylbenzenesulfonamide?
The InChIKey is FLHHRCGZRSFLID-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O3S/c1-16-12-13-17(14-22(16)33(31,32)29-25(2,3)4)23-20-10-5-6-11-21(20)24(28-27-23)26-18-8-7-9-19(30)15-18/h5-15,29-30H,1-4H3,(H,26,28).
What are the key properties of N-tert-butyl-5-[4-(3-hydroxyanilino)phthalazin-1-yl]-2-methylbenzenesulfonamide?
N-tert-butyl-5-[4-(3-hydroxyanilino)phthalazin-1-yl]-2-methylbenzenesulfonamide has a molecular weight of 462.58 g/mol, XLogP of 5.13, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-5-[4-(3-hydroxyanilino)phthalazin-1-yl]-2-methylbenzenesulfonamide is sourced from PubChem (CID 1391651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).