N-(2-chloro-5-methylsulfonylphenyl)-3-methyl-4-oxophthalazine-1-carboxamide

C17H14ClN3O4S — CID 8913570

IUPACN-(2-chloro-5-methylsulfonylphenyl)-3-methyl-4-oxophthalazine-1-carboxamide
SMILESCn1nc(C(=O)Nc2cc(S(C)(=O)=O)ccc2Cl)c2ccccc2c1=O
InChIInChI=1S/C17H14ClN3O4S/c1-21-17(23)12-6-4-3-5-11(12)15(20-21)16(22)19-14-9-10(26(2,24)25)7-8-13(14)18/h3-9H,1-2H3,(H,19,22)
InChIKeyBFRQSJCXYMRKOI-UHFFFAOYSA-N
MW391.84 g/mol
LogP2.24
Rot. Bonds3

About N-(2-chloro-5-methylsulfonylphenyl)-3-methyl-4-oxophthalazine-1-carboxamide

N-(2-chloro-5-methylsulfonylphenyl)-3-methyl-4-oxophthalazine-1-carboxamide (PubChem CID 8913570) has the molecular formula C17H14ClN3O4S and a molecular weight of 391.84 g/mol. Its IUPAC name is N-(2-chloro-5-methylsulfonylphenyl)-3-methyl-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-5-methylsulfonylphenyl)-3-methyl-4-oxophthalazine-1-carboxamide
PubChem CID8913570
Molecular FormulaC17H14ClN3O4S
Molecular Weight391.84 g/mol
Exact Mass391.04
IUPAC NameN-(2-chloro-5-methylsulfonylphenyl)-3-methyl-4-oxophthalazine-1-carboxamide
SMILESCn1nc(C(=O)Nc2cc(S(C)(=O)=O)ccc2Cl)c2ccccc2c1=O
InChIInChI=1S/C17H14ClN3O4S/c1-21-17(23)12-6-4-3-5-11(12)15(20-21)16(22)19-14-9-10(26(2,24)25)7-8-13(14)18/h3-9H,1-2H3,(H,19,22)
InChIKeyBFRQSJCXYMRKOI-UHFFFAOYSA-N
XLogP2.24
TPSA98.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.84
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-chloro-3-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]benzoate
CID 9394849
N-(2-chloro-4-fluorophenyl)-3-methyl-4-oxophthalazine-1-carboxamide
CID 4810793
3-methyl-N'-(4-methylsulfonylbenzoyl)-4-oxophthalazine-1-carbohydrazide
CID 26873192
3-methyl-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-4-oxophthalazine-1-carboxamide
CID 3374362
N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]-3-methyl-4-oxophthalazine-1-carboxamide
CID 8838732
3-benzyl-N-(2-methyl-5-methylsulfonylphenyl)-4-oxophthalazine-1-carboxamide
CID 27990833
N-(2-chloro-5-methylsulfonylphenyl)benzamide
CID 8913636
N-(3,5-dimethylphenyl)-3-methyl-4-oxophthalazine-1-carboxamide
CID 2710143
N-(2,4-dimethylphenyl)-3-methyl-4-oxophthalazine-1-carboxamide
CID 2704863
N-(2-acetylphenyl)-3-methyl-4-oxophthalazine-1-carboxamide
CID 7948525
3-methyl-4-oxo-N-(2-propan-2-ylphenyl)phthalazine-1-carboxamide
CID 2678485
N-(2,5-dichlorophenyl)-4-oxo-3-propylphthalazine-1-carboxamide
CID 2506129

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-5-methylsulfonylphenyl)-3-methyl-4-oxophthalazine-1-carboxamide?
The IUPAC name of N-(2-chloro-5-methylsulfonylphenyl)-3-methyl-4-oxophthalazine-1-carboxamide (CID 8913570) is N-(2-chloro-5-methylsulfonylphenyl)-3-methyl-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for N-(2-chloro-5-methylsulfonylphenyl)-3-methyl-4-oxophthalazine-1-carboxamide?
The canonical SMILES for N-(2-chloro-5-methylsulfonylphenyl)-3-methyl-4-oxophthalazine-1-carboxamide is Cn1nc(C(=O)Nc2cc(S(C)(=O)=O)ccc2Cl)c2ccccc2c1=O.
What is the InChIKey of N-(2-chloro-5-methylsulfonylphenyl)-3-methyl-4-oxophthalazine-1-carboxamide?
The InChIKey is BFRQSJCXYMRKOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O4S/c1-21-17(23)12-6-4-3-5-11(12)15(20-21)16(22)19-14-9-10(26(2,24)25)7-8-13(14)18/h3-9H,1-2H3,(H,19,22).
What are the key properties of N-(2-chloro-5-methylsulfonylphenyl)-3-methyl-4-oxophthalazine-1-carboxamide?
N-(2-chloro-5-methylsulfonylphenyl)-3-methyl-4-oxophthalazine-1-carboxamide has a molecular weight of 391.84 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-5-methylsulfonylphenyl)-3-methyl-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 8913570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).