N-(benzenesulfonyl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide

C18H17N3O4S — CID 87011272

IUPACN-(benzenesulfonyl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
SMILESCC(C)n1nc(C(=O)NS(=O)(=O)c2ccccc2)c2ccccc2c1=O
InChIInChI=1S/C18H17N3O4S/c1-12(2)21-18(23)15-11-7-6-10-14(15)16(19-21)17(22)20-26(24,25)13-8-4-3-5-9-13/h3-12H,1-2H3,(H,20,22)
InChIKeyIUIYJVXZVSEMRW-UHFFFAOYSA-N
MW371.42 g/mol
LogP2.10
Rot. Bonds4

About N-(benzenesulfonyl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide

N-(benzenesulfonyl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide (PubChem CID 87011272) has the molecular formula C18H17N3O4S and a molecular weight of 371.42 g/mol. Its IUPAC name is N-(benzenesulfonyl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide.

Molecular Properties

Compound NameN-(benzenesulfonyl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
PubChem CID87011272
Molecular FormulaC18H17N3O4S
Molecular Weight371.42 g/mol
Exact Mass371.09
IUPAC NameN-(benzenesulfonyl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
SMILESCC(C)n1nc(C(=O)NS(=O)(=O)c2ccccc2)c2ccccc2c1=O
InChIInChI=1S/C18H17N3O4S/c1-12(2)21-18(23)15-11-7-6-10-14(15)16(19-21)17(22)20-26(24,25)13-8-4-3-5-9-13/h3-12H,1-2H3,(H,20,22)
InChIKeyIUIYJVXZVSEMRW-UHFFFAOYSA-N
XLogP2.10
TPSA98.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-oxo-N-phenyl-3-propan-2-ylphthalazine-1-carboxamide
CID 2598592
N-methyl-4-[3-oxo-3-[2-(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)hydrazinyl]propyl]benzenesulfonamide
CID 27566478
N-(4-methylphenyl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
CID 2664740
methyl (2S)-2-[(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)amino]propanoate
CID 87040056
N-(3-methylpentan-2-yl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
CID 86839446
N-(3-hydroxy-4-methylpentyl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
CID 111461070
N-[(4-fluorophenyl)methyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
CID 2592153
4-oxo-N-(1-phenylcyclobutyl)-3-propan-2-ylphthalazine-1-carboxamide
CID 51111159
4-oxo-N-[(1R,2R)-2-phenylcyclopropyl]-3-propan-2-ylphthalazine-1-carboxamide
CID 95191216
4-oxo-3-propan-2-yl-N-(pyridin-2-ylmethyl)phthalazine-1-carboxamide
CID 46651958
N-[(Z)-(3-methyl-1-phenylbutylidene)amino]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
CID 9465003
N'-(2,3-dimethylbenzoyl)-4-oxo-3-propan-2-ylphthalazine-1-carbohydrazide
CID 55341302

Frequently Asked Questions

What is the IUPAC name of N-(benzenesulfonyl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide?
The IUPAC name of N-(benzenesulfonyl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide (CID 87011272) is N-(benzenesulfonyl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide.
What is the SMILES notation for N-(benzenesulfonyl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide?
The canonical SMILES for N-(benzenesulfonyl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide is CC(C)n1nc(C(=O)NS(=O)(=O)c2ccccc2)c2ccccc2c1=O.
What is the InChIKey of N-(benzenesulfonyl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide?
The InChIKey is IUIYJVXZVSEMRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4S/c1-12(2)21-18(23)15-11-7-6-10-14(15)16(19-21)17(22)20-26(24,25)13-8-4-3-5-9-13/h3-12H,1-2H3,(H,20,22).
What are the key properties of N-(benzenesulfonyl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide?
N-(benzenesulfonyl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide has a molecular weight of 371.42 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzenesulfonyl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide is sourced from PubChem (CID 87011272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).