1-oxo-4-[3-(sulfamoylamino)phenyl]-2H-phthalazine;hydrochloride

C14H13ClN4O3S — CID 157040157

IUPAC1-oxo-4-[3-(sulfamoylamino)phenyl]-2H-phthalazine;hydrochloride
SMILESCl.NS(=O)(=O)Nc1cccc(-c2n[nH]c(=O)c3ccccc23)c1
InChIInChI=1S/C14H12N4O3S.ClH/c15-22(20,21)18-10-5-3-4-9(8-10)13-11-6-1-2-7-12(11)14(19)17-16-13;/h1-8,18H,(H,17,19)(H2,15,20,21);1H
InChIKeyWBJCWWYDDXWJQH-UHFFFAOYSA-N
MW352.80 g/mol
LogP1.63
Rot. Bonds3

About 1-oxo-4-[3-(sulfamoylamino)phenyl]-2H-phthalazine;hydrochloride

1-oxo-4-[3-(sulfamoylamino)phenyl]-2H-phthalazine;hydrochloride (PubChem CID 157040157) has the molecular formula C14H13ClN4O3S and a molecular weight of 352.80 g/mol. Its IUPAC name is 1-oxo-4-[3-(sulfamoylamino)phenyl]-2H-phthalazine;hydrochloride.

Molecular Properties

Compound Name1-oxo-4-[3-(sulfamoylamino)phenyl]-2H-phthalazine;hydrochloride
PubChem CID157040157
Molecular FormulaC14H13ClN4O3S
Molecular Weight352.80 g/mol
Exact Mass352.04
IUPAC Name1-oxo-4-[3-(sulfamoylamino)phenyl]-2H-phthalazine;hydrochloride
SMILESCl.NS(=O)(=O)Nc1cccc(-c2n[nH]c(=O)c3ccccc23)c1
InChIInChI=1S/C14H12N4O3S.ClH/c15-22(20,21)18-10-5-3-4-9(8-10)13-11-6-1-2-7-12(11)14(19)17-16-13;/h1-8,18H,(H,17,19)(H2,15,20,21);1H
InChIKeyWBJCWWYDDXWJQH-UHFFFAOYSA-N
XLogP1.63
TPSA117.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.80
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-oxo-4-[3-(sulfamoylamino)phenyl]-2H-phthalazine;hydrochloride?
The IUPAC name of 1-oxo-4-[3-(sulfamoylamino)phenyl]-2H-phthalazine;hydrochloride (CID 157040157) is 1-oxo-4-[3-(sulfamoylamino)phenyl]-2H-phthalazine;hydrochloride.
What is the SMILES notation for 1-oxo-4-[3-(sulfamoylamino)phenyl]-2H-phthalazine;hydrochloride?
The canonical SMILES for 1-oxo-4-[3-(sulfamoylamino)phenyl]-2H-phthalazine;hydrochloride is Cl.NS(=O)(=O)Nc1cccc(-c2n[nH]c(=O)c3ccccc23)c1.
What is the InChIKey of 1-oxo-4-[3-(sulfamoylamino)phenyl]-2H-phthalazine;hydrochloride?
The InChIKey is WBJCWWYDDXWJQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O3S.ClH/c15-22(20,21)18-10-5-3-4-9(8-10)13-11-6-1-2-7-12(11)14(19)17-16-13;/h1-8,18H,(H,17,19)(H2,15,20,21);1H.
What are the key properties of 1-oxo-4-[3-(sulfamoylamino)phenyl]-2H-phthalazine;hydrochloride?
1-oxo-4-[3-(sulfamoylamino)phenyl]-2H-phthalazine;hydrochloride has a molecular weight of 352.80 g/mol, XLogP of 1.63, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxo-4-[3-(sulfamoylamino)phenyl]-2H-phthalazine;hydrochloride is sourced from PubChem (CID 157040157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).