N-[2-(methylsulfamoyl)ethyl]-4-oxo-3H-phthalazine-1-carboxamide

C12H14N4O4S — CID 102685137

IUPACN-[2-(methylsulfamoyl)ethyl]-4-oxo-3H-phthalazine-1-carboxamide
SMILESCNS(=O)(=O)CCNC(=O)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C12H14N4O4S/c1-13-21(19,20)7-6-14-12(18)10-8-4-2-3-5-9(8)11(17)16-15-10/h2-5,13H,6-7H2,1H3,(H,14,18)(H,16,17)
InChIKeyKUJSRAWUWSYQBH-UHFFFAOYSA-N
MW310.34 g/mol
LogP-0.80
Rot. Bonds5

About N-[2-(methylsulfamoyl)ethyl]-4-oxo-3H-phthalazine-1-carboxamide

N-[2-(methylsulfamoyl)ethyl]-4-oxo-3H-phthalazine-1-carboxamide (PubChem CID 102685137) has the molecular formula C12H14N4O4S and a molecular weight of 310.34 g/mol. Its IUPAC name is N-[2-(methylsulfamoyl)ethyl]-4-oxo-3H-phthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[2-(methylsulfamoyl)ethyl]-4-oxo-3H-phthalazine-1-carboxamide
PubChem CID102685137
Molecular FormulaC12H14N4O4S
Molecular Weight310.34 g/mol
Exact Mass310.07
IUPAC NameN-[2-(methylsulfamoyl)ethyl]-4-oxo-3H-phthalazine-1-carboxamide
SMILESCNS(=O)(=O)CCNC(=O)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C12H14N4O4S/c1-13-21(19,20)7-6-14-12(18)10-8-4-2-3-5-9(8)11(17)16-15-10/h2-5,13H,6-7H2,1H3,(H,14,18)(H,16,17)
InChIKeyKUJSRAWUWSYQBH-UHFFFAOYSA-N
XLogP-0.80
TPSA121.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.34
LogP ≤ 5-0.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(3-{[4-(Ethanesulfonyl)-1,4-diazepan-1-yl]carbonyl}phenyl)methyl]-1,2-dihydrophthalazin-1-one
CID 25132260
4-[(3-{[4-(Ethanesulfonyl)piperazin-1-yl]carbonyl}phenyl)methyl]-1,2-dihydrophthalazin-1-one
CID 25132955
N-isopropyl-4-oxo-3,4-dihydrophthalazine-1-carboxamide
CID 3237634
N,N-diethyl-4-oxo-3,4-dihydro-1-phthalazinecarboxamide
CID 755092
4-oxo-N-propyl-3H-phthalazine-1-carboxamide
CID 2110254
3-ethyl-4-oxo-N-[2-(4-sulfamoylphenyl)ethyl]phthalazine-1-carboxamide
CID 2161709
3,4-Dihydro-N-(1-methylpropyl)-4-oxo-1-phthalazinecarboxamide
CID 2998476
N-butyl-N-ethyl-4-oxo-3H-phthalazine-1-carboxamide
CID 5220186
N-cyclopentyl-3-methyl-4-oxophthalazine-1-carboxamide
CID 2093863
N-cyclopropyl-4-oxo-3-propylphthalazine-1-carboxamide
CID 2422129
3-ethyl-N'-(4-methylphenyl)sulfonyl-4-oxophthalazine-1-carbohydrazide
CID 8474260
4-oxo-N-(2-phenylethyl)-3,4-dihydrophthalazine-1-carboxamide
CID 3164041

Frequently Asked Questions

What is the IUPAC name of N-[2-(methylsulfamoyl)ethyl]-4-oxo-3H-phthalazine-1-carboxamide?
The IUPAC name of N-[2-(methylsulfamoyl)ethyl]-4-oxo-3H-phthalazine-1-carboxamide (CID 102685137) is N-[2-(methylsulfamoyl)ethyl]-4-oxo-3H-phthalazine-1-carboxamide.
What is the SMILES notation for N-[2-(methylsulfamoyl)ethyl]-4-oxo-3H-phthalazine-1-carboxamide?
The canonical SMILES for N-[2-(methylsulfamoyl)ethyl]-4-oxo-3H-phthalazine-1-carboxamide is CNS(=O)(=O)CCNC(=O)c1n[nH]c(=O)c2ccccc12.
What is the InChIKey of N-[2-(methylsulfamoyl)ethyl]-4-oxo-3H-phthalazine-1-carboxamide?
The InChIKey is KUJSRAWUWSYQBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O4S/c1-13-21(19,20)7-6-14-12(18)10-8-4-2-3-5-9(8)11(17)16-15-10/h2-5,13H,6-7H2,1H3,(H,14,18)(H,16,17).
What are the key properties of N-[2-(methylsulfamoyl)ethyl]-4-oxo-3H-phthalazine-1-carboxamide?
N-[2-(methylsulfamoyl)ethyl]-4-oxo-3H-phthalazine-1-carboxamide has a molecular weight of 310.34 g/mol, XLogP of -0.80, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(methylsulfamoyl)ethyl]-4-oxo-3H-phthalazine-1-carboxamide is sourced from PubChem (CID 102685137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).