N-[5-[4-(benzylamino)-5-phenylphthalazin-1-yl]-3-pyridinyl]methanesulfonamide

C27H23N5O2S — CID 86270291

IUPACN-[5-[4-(benzylamino)-5-phenylphthalazin-1-yl]-3-pyridinyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cncc(-c2nnc(NCc3ccccc3)c3c(-c4ccccc4)cccc23)c1
InChIInChI=1S/C27H23N5O2S/c1-35(33,34)32-22-15-21(17-28-18-22)26-24-14-8-13-23(20-11-6-3-7-12-20)25(24)27(31-30-26)29-16-19-9-4-2-5-10-19/h2-15,17-18,32H,16H2,1H3,(H,29,31)
InChIKeyDCJCMCAYZMPQPA-UHFFFAOYSA-N
MW481.58 g/mol
LogP5.34
Rot. Bonds7

About N-[5-[4-(benzylamino)-5-phenylphthalazin-1-yl]-3-pyridinyl]methanesulfonamide

N-[5-[4-(benzylamino)-5-phenylphthalazin-1-yl]-3-pyridinyl]methanesulfonamide (PubChem CID 86270291) has the molecular formula C27H23N5O2S and a molecular weight of 481.58 g/mol. Its IUPAC name is N-[5-[4-(benzylamino)-5-phenylphthalazin-1-yl]-3-pyridinyl]methanesulfonamide.

Molecular Properties

Compound NameN-[5-[4-(benzylamino)-5-phenylphthalazin-1-yl]-3-pyridinyl]methanesulfonamide
PubChem CID86270291
Molecular FormulaC27H23N5O2S
Molecular Weight481.58 g/mol
Exact Mass481.16
IUPAC NameN-[5-[4-(benzylamino)-5-phenylphthalazin-1-yl]-3-pyridinyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cncc(-c2nnc(NCc3ccccc3)c3c(-c4ccccc4)cccc23)c1
InChIInChI=1S/C27H23N5O2S/c1-35(33,34)32-22-15-21(17-28-18-22)26-24-14-8-13-23(20-11-6-3-7-12-20)25(24)27(31-30-26)29-16-19-9-4-2-5-10-19/h2-15,17-18,32H,16H2,1H3,(H,29,31)
InChIKeyDCJCMCAYZMPQPA-UHFFFAOYSA-N
XLogP5.34
TPSA96.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.58
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[5-[4-(benzylamino)-5-phenylphthalazin-1-yl]-3-pyridinyl]urea
CID 86270485
5-[4-[(2-methoxyphenyl)methylamino]-5-phenylphthalazin-1-yl]pyridine-3-sulfonamide
CID 86267259
N-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]methanesulfonamide
CID 78321471
4-(6-amino-3-pyridinyl)-N-benzyl-8-phenylphthalazin-1-amine
CID 86267455
N-benzyl-4-(5-methylsulfonyl-3-pyridinyl)-8-phenylphthalazin-1-amine;5-[4-[(2-methylphenyl)methylamino]-5-phenylphthalazin-1-yl]pyridine-3-sulfonamide;4-(5-methyl-3-pyridinyl)-8-phenyl-N-(pyridin-2-ylmethyl)phthalazin-1-amine
CID 160673588
5-[1-(benzylamino)-3-chloro-8-phenylisoquinolin-4-yl]pyridine-3-sulfonamide
CID 118659301
4-(6-amino-3-pyridinyl)-N-benzyl-8-phenylphthalazin-1-amine;N-[5-[4-(benzylamino)-5-phenylphthalazin-1-yl]-2-pyridinyl]acetamide;1-[5-[4-(benzylamino)-5-phenylphthalazin-1-yl]-3-pyridinyl]ethanone;N-[5-[4-(benzylamino)-5-phenylphthalazin-1-yl]-3-pyridinyl]-3-methylbutanamide
CID 157329958
N-benzyl-3-chloro-4-(5-methyl-3-pyridinyl)-8-phenylisoquinolin-1-amine
CID 144706407
5-[5-phenyl-4-[[(1R)-1-phenylethyl]amino]phthalazin-1-yl]pyridine-3-sulfonamide
CID 86268298
4-[5-(1-aminoethenyl)-3-pyridinyl]-8-phenyl-N-(pyridin-2-ylmethyl)phthalazin-1-amine
CID 118679911
4-(5-amino-3-pyridinyl)-N-benzyl-3-methyl-8-phenylisoquinolin-1-amine
CID 144706489
azane;ethyl 5-[5-phenyl-4-(pyridin-2-ylmethylamino)phthalazin-1-yl]pyridine-3-carboxylate;5-[5-phenyl-4-(pyridin-2-ylmethylamino)phthalazin-1-yl]pyridine-3-carboxamide
CID 161382134

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-(benzylamino)-5-phenylphthalazin-1-yl]-3-pyridinyl]methanesulfonamide?
The IUPAC name of N-[5-[4-(benzylamino)-5-phenylphthalazin-1-yl]-3-pyridinyl]methanesulfonamide (CID 86270291) is N-[5-[4-(benzylamino)-5-phenylphthalazin-1-yl]-3-pyridinyl]methanesulfonamide.
What is the SMILES notation for N-[5-[4-(benzylamino)-5-phenylphthalazin-1-yl]-3-pyridinyl]methanesulfonamide?
The canonical SMILES for N-[5-[4-(benzylamino)-5-phenylphthalazin-1-yl]-3-pyridinyl]methanesulfonamide is CS(=O)(=O)Nc1cncc(-c2nnc(NCc3ccccc3)c3c(-c4ccccc4)cccc23)c1.
What is the InChIKey of N-[5-[4-(benzylamino)-5-phenylphthalazin-1-yl]-3-pyridinyl]methanesulfonamide?
The InChIKey is DCJCMCAYZMPQPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5O2S/c1-35(33,34)32-22-15-21(17-28-18-22)26-24-14-8-13-23(20-11-6-3-7-12-20)25(24)27(31-30-26)29-16-19-9-4-2-5-10-19/h2-15,17-18,32H,16H2,1H3,(H,29,31).
What are the key properties of N-[5-[4-(benzylamino)-5-phenylphthalazin-1-yl]-3-pyridinyl]methanesulfonamide?
N-[5-[4-(benzylamino)-5-phenylphthalazin-1-yl]-3-pyridinyl]methanesulfonamide has a molecular weight of 481.58 g/mol, XLogP of 5.34, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-(benzylamino)-5-phenylphthalazin-1-yl]-3-pyridinyl]methanesulfonamide is sourced from PubChem (CID 86270291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).