N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]-2-(4-propan-2-ylsulfonylphenyl)acetamide

C23H23N3O4S — CID 121049017

IUPACN-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]-2-(4-propan-2-ylsulfonylphenyl)acetamide
SMILESC#CCn1nc(CNC(=O)Cc2ccc(S(=O)(=O)C(C)C)cc2)c2ccccc2c1=O
InChIInChI=1S/C23H23N3O4S/c1-4-13-26-23(28)20-8-6-5-7-19(20)21(25-26)15-24-22(27)14-17-9-11-18(12-10-17)31(29,30)16(2)3/h1,5-12,16H,13-15H2,2-3H3,(H,24,27)
InChIKeyDJYGBQOBAUALFR-UHFFFAOYSA-N
MW437.52 g/mol
LogP2.07
Rot. Bonds7

About N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]-2-(4-propan-2-ylsulfonylphenyl)acetamide

N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]-2-(4-propan-2-ylsulfonylphenyl)acetamide (PubChem CID 121049017) has the molecular formula C23H23N3O4S and a molecular weight of 437.52 g/mol. Its IUPAC name is N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]-2-(4-propan-2-ylsulfonylphenyl)acetamide.

Molecular Properties

Compound NameN-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]-2-(4-propan-2-ylsulfonylphenyl)acetamide
PubChem CID121049017
Molecular FormulaC23H23N3O4S
Molecular Weight437.52 g/mol
Exact Mass437.14
IUPAC NameN-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]-2-(4-propan-2-ylsulfonylphenyl)acetamide
SMILESC#CCn1nc(CNC(=O)Cc2ccc(S(=O)(=O)C(C)C)cc2)c2ccccc2c1=O
InChIInChI=1S/C23H23N3O4S/c1-4-13-26-23(28)20-8-6-5-7-19(20)21(25-26)15-24-22(27)14-17-9-11-18(12-10-17)31(29,30)16(2)3/h1,5-12,16H,13-15H2,2-3H3,(H,24,27)
InChIKeyDJYGBQOBAUALFR-UHFFFAOYSA-N
XLogP2.07
TPSA98.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(3,4-dimethoxyphenyl)-N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]acetamide
CID 121048942
tert-butyl N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]carbamate
CID 121049046
N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]-4-pyrrol-1-ylbenzamide
CID 121048778
3-methoxy-1-methyl-N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]pyrazole-4-carboxamide
CID 121049002
4-(imidazol-1-ylmethyl)-N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]benzamide
CID 121048797
1-(2-chlorophenyl)-3-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]urea
CID 121048770
2-(4-propan-2-ylsulfonylphenyl)-N-(pyridin-4-ylmethyl)acetamide
CID 110771435
1-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]-3-thiophen-2-ylurea
CID 121049062
N-[[4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-1-yl]methyl]-2-(4-phenylphenyl)acetamide
CID 90490531
2-chloro-4-fluoro-N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]benzamide
CID 121048991
1-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]-3-(3,4,5-trimethoxyphenyl)urea
CID 121049064
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]acetamide
CID 121048785

Frequently Asked Questions

What is the IUPAC name of N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]-2-(4-propan-2-ylsulfonylphenyl)acetamide?
The IUPAC name of N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]-2-(4-propan-2-ylsulfonylphenyl)acetamide (CID 121049017) is N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]-2-(4-propan-2-ylsulfonylphenyl)acetamide.
What is the SMILES notation for N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]-2-(4-propan-2-ylsulfonylphenyl)acetamide?
The canonical SMILES for N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]-2-(4-propan-2-ylsulfonylphenyl)acetamide is C#CCn1nc(CNC(=O)Cc2ccc(S(=O)(=O)C(C)C)cc2)c2ccccc2c1=O.
What is the InChIKey of N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]-2-(4-propan-2-ylsulfonylphenyl)acetamide?
The InChIKey is DJYGBQOBAUALFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O4S/c1-4-13-26-23(28)20-8-6-5-7-19(20)21(25-26)15-24-22(27)14-17-9-11-18(12-10-17)31(29,30)16(2)3/h1,5-12,16H,13-15H2,2-3H3,(H,24,27).
What are the key properties of N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]-2-(4-propan-2-ylsulfonylphenyl)acetamide?
N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]-2-(4-propan-2-ylsulfonylphenyl)acetamide has a molecular weight of 437.52 g/mol, XLogP of 2.07, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]-2-(4-propan-2-ylsulfonylphenyl)acetamide is sourced from PubChem (CID 121049017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).