4-[[2-[4-(benzenesulfonyl)phenyl]-2-(dimethylamino)ethyl]amino]-2-methylphthalazin-1-one

C25H26N4O3S — CID 145029205

IUPAC4-[[2-[4-(benzenesulfonyl)phenyl]-2-(dimethylamino)ethyl]amino]-2-methylphthalazin-1-one
SMILESCN(C)C(CNc1nn(C)c(=O)c2ccccc12)c1ccc(S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C25H26N4O3S/c1-28(2)23(17-26-24-21-11-7-8-12-22(21)25(30)29(3)27-24)18-13-15-20(16-14-18)33(31,32)19-9-5-4-6-10-19/h4-16,23H,17H2,1-3H3,(H,26,27)
InChIKeyUVKNBQPHNULHLL-UHFFFAOYSA-N
MW462.58 g/mol
LogP3.48
Rot. Bonds7

About 4-[[2-[4-(benzenesulfonyl)phenyl]-2-(dimethylamino)ethyl]amino]-2-methylphthalazin-1-one

4-[[2-[4-(benzenesulfonyl)phenyl]-2-(dimethylamino)ethyl]amino]-2-methylphthalazin-1-one (PubChem CID 145029205) has the molecular formula C25H26N4O3S and a molecular weight of 462.58 g/mol. Its IUPAC name is 4-[[2-[4-(benzenesulfonyl)phenyl]-2-(dimethylamino)ethyl]amino]-2-methylphthalazin-1-one.

Molecular Properties

Compound Name4-[[2-[4-(benzenesulfonyl)phenyl]-2-(dimethylamino)ethyl]amino]-2-methylphthalazin-1-one
PubChem CID145029205
Molecular FormulaC25H26N4O3S
Molecular Weight462.58 g/mol
Exact Mass462.17
IUPAC Name4-[[2-[4-(benzenesulfonyl)phenyl]-2-(dimethylamino)ethyl]amino]-2-methylphthalazin-1-one
SMILESCN(C)C(CNc1nn(C)c(=O)c2ccccc12)c1ccc(S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C25H26N4O3S/c1-28(2)23(17-26-24-21-11-7-8-12-22(21)25(30)29(3)27-24)18-13-15-20(16-14-18)33(31,32)19-9-5-4-6-10-19/h4-16,23H,17H2,1-3H3,(H,26,27)
InChIKeyUVKNBQPHNULHLL-UHFFFAOYSA-N
XLogP3.48
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.58
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]-2-methylphthalazin-1-one
CID 118928588
1-[4-(benzenesulfonyl)phenyl]-N,N,N'-trimethylethane-1,2-diamine
CID 145029124
4-[[(2S)-2-(dimethylamino)butyl]amino]-2-methylphthalazin-1-one
CID 118928732
4-[[(2R)-2-(dimethylamino)butyl]amino]-2-methylphthalazin-1-one
CID 118928686
buta-1,3-diene;8-[[2-(dimethylamino)-2-phenylethyl]amino]-6-methylpyrido[2,3-d]pyridazin-5-one
CID 145029079
N-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-methyl-4-oxophthalazine-1-carboxamide
CID 8796334
8-[[1-[4-(benzenesulfonyl)phenyl]-1-(dimethylamino)propan-2-yl]amino]-6-methylpyrido[2,3-d]pyridazin-5-one;4-[[(1S,2S)-1-[4-(cyclopropylmethoxy)phenyl]-1-(dimethylamino)propan-2-yl]amino]-2-methylphthalazin-1-one;4-[[(1S,2S)-1-(dimethylamino)-1-(4-phenoxyphenyl)propan-2-yl]amino]-2-methylphthalazin-1-one;4-[[(1S,2S)-1-(dimethylamino)-1-(4-pyridin-2-yloxyphenyl)propan-2-yl]amino]-2-methylphthalazin-1-one
CID 161304956
4-[[(1S,2S)-1-(dimethylamino)-1-(4-propan-2-yloxyphenyl)propan-2-yl]amino]-2-methylphthalazin-1-one
CID 118928690
4-[[(1R,2S)-1-(dimethylamino)-1-pyridin-2-ylpropan-2-yl]amino]-2-methylphthalazin-1-one
CID 118928730
N-[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-methyl-4-oxophthalazine-1-carboxamide
CID 8795909
N'-(2-chloroquinazolin-4-yl)-N,N-dimethyl-1-phenylethane-1,2-diamine
CID 121377379
N'-[4-(benzenesulfonyl)-2-(4-chlorophenyl)-1,3-oxazol-5-yl]-1-(4-chlorophenyl)-N,N-dimethylethane-1,2-diamine
CID 171336747

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[4-(benzenesulfonyl)phenyl]-2-(dimethylamino)ethyl]amino]-2-methylphthalazin-1-one?
The IUPAC name of 4-[[2-[4-(benzenesulfonyl)phenyl]-2-(dimethylamino)ethyl]amino]-2-methylphthalazin-1-one (CID 145029205) is 4-[[2-[4-(benzenesulfonyl)phenyl]-2-(dimethylamino)ethyl]amino]-2-methylphthalazin-1-one.
What is the SMILES notation for 4-[[2-[4-(benzenesulfonyl)phenyl]-2-(dimethylamino)ethyl]amino]-2-methylphthalazin-1-one?
The canonical SMILES for 4-[[2-[4-(benzenesulfonyl)phenyl]-2-(dimethylamino)ethyl]amino]-2-methylphthalazin-1-one is CN(C)C(CNc1nn(C)c(=O)c2ccccc12)c1ccc(S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 4-[[2-[4-(benzenesulfonyl)phenyl]-2-(dimethylamino)ethyl]amino]-2-methylphthalazin-1-one?
The InChIKey is UVKNBQPHNULHLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O3S/c1-28(2)23(17-26-24-21-11-7-8-12-22(21)25(30)29(3)27-24)18-13-15-20(16-14-18)33(31,32)19-9-5-4-6-10-19/h4-16,23H,17H2,1-3H3,(H,26,27).
What are the key properties of 4-[[2-[4-(benzenesulfonyl)phenyl]-2-(dimethylamino)ethyl]amino]-2-methylphthalazin-1-one?
4-[[2-[4-(benzenesulfonyl)phenyl]-2-(dimethylamino)ethyl]amino]-2-methylphthalazin-1-one has a molecular weight of 462.58 g/mol, XLogP of 3.48, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[4-(benzenesulfonyl)phenyl]-2-(dimethylamino)ethyl]amino]-2-methylphthalazin-1-one is sourced from PubChem (CID 145029205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).