2-cyano-N-[(4-oxo-3H-phthalazin-1-yl)methyl]benzenesulfonamide

C16H12N4O3S — CID 110734389

IUPAC2-cyano-N-[(4-oxo-3H-phthalazin-1-yl)methyl]benzenesulfonamide
SMILESN#Cc1ccccc1S(=O)(=O)NCc1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C16H12N4O3S/c17-9-11-5-1-4-8-15(11)24(22,23)18-10-14-12-6-2-3-7-13(12)16(21)20-19-14/h1-8,18H,10H2,(H,20,21)
InChIKeyLRKKIPYTUBHBFC-UHFFFAOYSA-N
MW340.36 g/mol
LogP1.27
Rot. Bonds4

About 2-cyano-N-[(4-oxo-3H-phthalazin-1-yl)methyl]benzenesulfonamide

2-cyano-N-[(4-oxo-3H-phthalazin-1-yl)methyl]benzenesulfonamide (PubChem CID 110734389) has the molecular formula C16H12N4O3S and a molecular weight of 340.36 g/mol. Its IUPAC name is 2-cyano-N-[(4-oxo-3H-phthalazin-1-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name2-cyano-N-[(4-oxo-3H-phthalazin-1-yl)methyl]benzenesulfonamide
PubChem CID110734389
Molecular FormulaC16H12N4O3S
Molecular Weight340.36 g/mol
Exact Mass340.06
IUPAC Name2-cyano-N-[(4-oxo-3H-phthalazin-1-yl)methyl]benzenesulfonamide
SMILESN#Cc1ccccc1S(=O)(=O)NCc1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C16H12N4O3S/c17-9-11-5-1-4-8-15(11)24(22,23)18-10-14-12-6-2-3-7-13(12)16(21)20-19-14/h1-8,18H,10H2,(H,20,21)
InChIKeyLRKKIPYTUBHBFC-UHFFFAOYSA-N
XLogP1.27
TPSA115.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.36
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-cyano-N-[(2-methyl-1H-indol-3-yl)methyl]benzenesulfonamide
CID 110782386
3,5-dimethyl-N-[(4-oxo-3H-phthalazin-1-yl)methyl]-1,2-oxazole-4-sulfonamide
CID 110734385
2-cyano-N-[(4-methylphenyl)methyl]benzenesulfonamide
CID 2572565
2-cyano-N-[(6-methyl-2-pyridinyl)methyl]benzenesulfonamide
CID 62309272
2-cyano-N-(quinolin-2-ylmethyl)benzenesulfonamide
CID 110734145
2-cyano-N-[(3-thiophen-3-ylpyrazin-2-yl)methyl]benzenesulfonamide
CID 122277073
N-benzyl-2-[(2-cyanophenyl)sulfonylamino]acetamide
CID 8713182
2-cyano-N-prop-2-ynylbenzenesulfonamide
CID 9356113
2-cyano-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]benzenesulfonamide
CID 110738480
2-cyano-N-[(4-methoxyphenyl)methyl]benzenesulfonamide
CID 26948091
2-[[(2-cyanophenyl)sulfonylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66379328
2-cyano-N-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide
CID 110414664

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[(4-oxo-3H-phthalazin-1-yl)methyl]benzenesulfonamide?
The IUPAC name of 2-cyano-N-[(4-oxo-3H-phthalazin-1-yl)methyl]benzenesulfonamide (CID 110734389) is 2-cyano-N-[(4-oxo-3H-phthalazin-1-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 2-cyano-N-[(4-oxo-3H-phthalazin-1-yl)methyl]benzenesulfonamide?
The canonical SMILES for 2-cyano-N-[(4-oxo-3H-phthalazin-1-yl)methyl]benzenesulfonamide is N#Cc1ccccc1S(=O)(=O)NCc1n[nH]c(=O)c2ccccc12.
What is the InChIKey of 2-cyano-N-[(4-oxo-3H-phthalazin-1-yl)methyl]benzenesulfonamide?
The InChIKey is LRKKIPYTUBHBFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O3S/c17-9-11-5-1-4-8-15(11)24(22,23)18-10-14-12-6-2-3-7-13(12)16(21)20-19-14/h1-8,18H,10H2,(H,20,21).
What are the key properties of 2-cyano-N-[(4-oxo-3H-phthalazin-1-yl)methyl]benzenesulfonamide?
2-cyano-N-[(4-oxo-3H-phthalazin-1-yl)methyl]benzenesulfonamide has a molecular weight of 340.36 g/mol, XLogP of 1.27, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[(4-oxo-3H-phthalazin-1-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 110734389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).