2-[methyl(methylsulfonyl)amino]-N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]acetamide

C19H21N5O4S — CID 121049696

IUPAC2-[methyl(methylsulfonyl)amino]-N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]acetamide
SMILESCN(CC(=O)NCc1nn(Cc2cccnc2)c(=O)c2ccccc12)S(C)(=O)=O
InChIInChI=1S/C19H21N5O4S/c1-23(29(2,27)28)13-18(25)21-11-17-15-7-3-4-8-16(15)19(26)24(22-17)12-14-6-5-9-20-10-14/h3-10H,11-13H2,1-2H3,(H,21,25)
InChIKeyAVFUENXIYSTMAL-UHFFFAOYSA-N
MW415.48 g/mol
LogP0.35
Rot. Bonds7

About 2-[methyl(methylsulfonyl)amino]-N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]acetamide

2-[methyl(methylsulfonyl)amino]-N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]acetamide (PubChem CID 121049696) has the molecular formula C19H21N5O4S and a molecular weight of 415.48 g/mol. Its IUPAC name is 2-[methyl(methylsulfonyl)amino]-N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]acetamide.

Molecular Properties

Compound Name2-[methyl(methylsulfonyl)amino]-N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]acetamide
PubChem CID121049696
Molecular FormulaC19H21N5O4S
Molecular Weight415.48 g/mol
Exact Mass415.13
IUPAC Name2-[methyl(methylsulfonyl)amino]-N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]acetamide
SMILESCN(CC(=O)NCc1nn(Cc2cccnc2)c(=O)c2ccccc12)S(C)(=O)=O
InChIInChI=1S/C19H21N5O4S/c1-23(29(2,27)28)13-18(25)21-11-17-15-7-3-4-8-16(15)19(26)24(22-17)12-14-6-5-9-20-10-14/h3-10H,11-13H2,1-2H3,(H,21,25)
InChIKeyAVFUENXIYSTMAL-UHFFFAOYSA-N
XLogP0.35
TPSA114.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.48
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]-2-phenoxyacetamide
CID 121049579
3,5-dimethyl-N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]benzamide
CID 121049524
N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]furan-2-carboxamide
CID 121049617
1-[(4-methoxyphenyl)methyl]-3-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]urea
CID 121049733
N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]-4-phenylbenzamide
CID 121049574
2-(1,2-benzoxazol-3-yl)-N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]acetamide
CID 121049468
3,4-dimethyl-N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]benzamide
CID 121049525
3-methyl-N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]benzamide
CID 121049522
N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]-9H-xanthene-9-carboxamide
CID 121049623
1-(3-methylphenyl)-3-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]urea
CID 121049708
2-ethoxy-N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]benzamide
CID 121049530
5-bromo-N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]pyridine-3-carboxamide
CID 121049488

Frequently Asked Questions

What is the IUPAC name of 2-[methyl(methylsulfonyl)amino]-N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]acetamide?
The IUPAC name of 2-[methyl(methylsulfonyl)amino]-N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]acetamide (CID 121049696) is 2-[methyl(methylsulfonyl)amino]-N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]acetamide.
What is the SMILES notation for 2-[methyl(methylsulfonyl)amino]-N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]acetamide?
The canonical SMILES for 2-[methyl(methylsulfonyl)amino]-N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]acetamide is CN(CC(=O)NCc1nn(Cc2cccnc2)c(=O)c2ccccc12)S(C)(=O)=O.
What is the InChIKey of 2-[methyl(methylsulfonyl)amino]-N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]acetamide?
The InChIKey is AVFUENXIYSTMAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O4S/c1-23(29(2,27)28)13-18(25)21-11-17-15-7-3-4-8-16(15)19(26)24(22-17)12-14-6-5-9-20-10-14/h3-10H,11-13H2,1-2H3,(H,21,25).
What are the key properties of 2-[methyl(methylsulfonyl)amino]-N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]acetamide?
2-[methyl(methylsulfonyl)amino]-N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]acetamide has a molecular weight of 415.48 g/mol, XLogP of 0.35, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(methylsulfonyl)amino]-N-[[4-oxo-3-(pyridin-3-ylmethyl)phthalazin-1-yl]methyl]acetamide is sourced from PubChem (CID 121049696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).