N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]butane-1-sulfonamide

C18H19N3O3S — CID 23449679

IUPACN-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]butane-1-sulfonamide
SMILESCCCCS(=O)(=O)Nc1cccc(-c2n[nH]c(=O)c3ccccc23)c1
InChIInChI=1S/C18H19N3O3S/c1-2-3-11-25(23,24)21-14-8-6-7-13(12-14)17-15-9-4-5-10-16(15)18(22)20-19-17/h4-10,12,21H,2-3,11H2,1H3,(H,20,22)
InChIKeyMKHJHNGFUQGNOO-UHFFFAOYSA-N
MW357.44 g/mol
LogP3.13
Rot. Bonds6

About N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]butane-1-sulfonamide

N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]butane-1-sulfonamide (PubChem CID 23449679) has the molecular formula C18H19N3O3S and a molecular weight of 357.44 g/mol. Its IUPAC name is N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]butane-1-sulfonamide.

Molecular Properties

Compound NameN-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]butane-1-sulfonamide
PubChem CID23449679
Molecular FormulaC18H19N3O3S
Molecular Weight357.44 g/mol
Exact Mass357.11
IUPAC NameN-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]butane-1-sulfonamide
SMILESCCCCS(=O)(=O)Nc1cccc(-c2n[nH]c(=O)c3ccccc23)c1
InChIInChI=1S/C18H19N3O3S/c1-2-3-11-25(23,24)21-14-8-6-7-13(12-14)17-15-9-4-5-10-16(15)18(22)20-19-17/h4-10,12,21H,2-3,11H2,1H3,(H,20,22)
InChIKeyMKHJHNGFUQGNOO-UHFFFAOYSA-N
XLogP3.13
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-oxo-4-[3-(sulfamoylamino)phenyl]-2H-phthalazine;hydrochloride
CID 157040157
4-(3-methoxypiperidin-1-yl)-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]butane-1-sulfonamide
CID 23449442
4-(3-methoxypiperidin-1-yl)-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]butane-1-sulfonamide;hydrochloride
CID 23449490
N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]-2-propoxyacetamide
CID 142008536
4-cyano-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]butanamide
CID 23449518
N-(3-aminophenyl)butane-1-sulfonamide
CID 16778445
2-methyl-5-(4-oxo-3H-phthalazin-1-yl)-N-phenylbenzenesulfonamide
CID 1345082
4-(4-butylphenyl)-2H-phthalazin-1-one
CID 28901933
5-[ethyl(methyl)amino]-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]pentanamide;hydrochloride
CID 23449430
N-(3-methylsulfonylphenyl)butane-1-sulfonamide
CID 110779460
tert-butyl N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]carbamate
CID 157040003
7-amino-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]heptanamide
CID 23449614

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]butane-1-sulfonamide?
The IUPAC name of N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]butane-1-sulfonamide (CID 23449679) is N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]butane-1-sulfonamide.
What is the SMILES notation for N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]butane-1-sulfonamide?
The canonical SMILES for N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]butane-1-sulfonamide is CCCCS(=O)(=O)Nc1cccc(-c2n[nH]c(=O)c3ccccc23)c1.
What is the InChIKey of N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]butane-1-sulfonamide?
The InChIKey is MKHJHNGFUQGNOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3S/c1-2-3-11-25(23,24)21-14-8-6-7-13(12-14)17-15-9-4-5-10-16(15)18(22)20-19-17/h4-10,12,21H,2-3,11H2,1H3,(H,20,22).
What are the key properties of N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]butane-1-sulfonamide?
N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]butane-1-sulfonamide has a molecular weight of 357.44 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]butane-1-sulfonamide is sourced from PubChem (CID 23449679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).