2-fluoro-5-[[(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)amino]carbamoyl]-N-prop-2-enylbenzenesulfonamide

C22H22FN5O5S — CID 55913272

IUPAC2-fluoro-5-[[(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)amino]carbamoyl]-N-prop-2-enylbenzenesulfonamide
SMILESC=CCNS(=O)(=O)c1cc(C(=O)NNC(=O)c2nn(C(C)C)c(=O)c3ccccc23)ccc1F
InChIInChI=1S/C22H22FN5O5S/c1-4-11-24-34(32,33)18-12-14(9-10-17(18)23)20(29)25-26-21(30)19-15-7-5-6-8-16(15)22(31)28(27-19)13(2)3/h4-10,12-13,24H,1,11H2,2-3H3,(H,25,29)(H,26,30)
InChIKeyBFKSKLWLGCGYIR-UHFFFAOYSA-N
MW487.51 g/mol
LogP1.66
Rot. Bonds7

About 2-fluoro-5-[[(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)amino]carbamoyl]-N-prop-2-enylbenzenesulfonamide

2-fluoro-5-[[(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)amino]carbamoyl]-N-prop-2-enylbenzenesulfonamide (PubChem CID 55913272) has the molecular formula C22H22FN5O5S and a molecular weight of 487.51 g/mol. Its IUPAC name is 2-fluoro-5-[[(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)amino]carbamoyl]-N-prop-2-enylbenzenesulfonamide.

Molecular Properties

Compound Name2-fluoro-5-[[(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)amino]carbamoyl]-N-prop-2-enylbenzenesulfonamide
PubChem CID55913272
Molecular FormulaC22H22FN5O5S
Molecular Weight487.51 g/mol
Exact Mass487.13
IUPAC Name2-fluoro-5-[[(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)amino]carbamoyl]-N-prop-2-enylbenzenesulfonamide
SMILESC=CCNS(=O)(=O)c1cc(C(=O)NNC(=O)c2nn(C(C)C)c(=O)c3ccccc23)ccc1F
InChIInChI=1S/C22H22FN5O5S/c1-4-11-24-34(32,33)18-12-14(9-10-17(18)23)20(29)25-26-21(30)19-15-7-5-6-8-16(15)22(31)28(27-19)13(2)3/h4-10,12-13,24H,1,11H2,2-3H3,(H,25,29)(H,26,30)
InChIKeyBFKSKLWLGCGYIR-UHFFFAOYSA-N
XLogP1.66
TPSA139.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.51
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[[(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)amino]carbamoyl]-N-prop-2-enylbenzenesulfonamide?
The IUPAC name of 2-fluoro-5-[[(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)amino]carbamoyl]-N-prop-2-enylbenzenesulfonamide (CID 55913272) is 2-fluoro-5-[[(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)amino]carbamoyl]-N-prop-2-enylbenzenesulfonamide.
What is the SMILES notation for 2-fluoro-5-[[(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)amino]carbamoyl]-N-prop-2-enylbenzenesulfonamide?
The canonical SMILES for 2-fluoro-5-[[(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)amino]carbamoyl]-N-prop-2-enylbenzenesulfonamide is C=CCNS(=O)(=O)c1cc(C(=O)NNC(=O)c2nn(C(C)C)c(=O)c3ccccc23)ccc1F.
What is the InChIKey of 2-fluoro-5-[[(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)amino]carbamoyl]-N-prop-2-enylbenzenesulfonamide?
The InChIKey is BFKSKLWLGCGYIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O5S/c1-4-11-24-34(32,33)18-12-14(9-10-17(18)23)20(29)25-26-21(30)19-15-7-5-6-8-16(15)22(31)28(27-19)13(2)3/h4-10,12-13,24H,1,11H2,2-3H3,(H,25,29)(H,26,30).
What are the key properties of 2-fluoro-5-[[(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)amino]carbamoyl]-N-prop-2-enylbenzenesulfonamide?
2-fluoro-5-[[(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)amino]carbamoyl]-N-prop-2-enylbenzenesulfonamide has a molecular weight of 487.51 g/mol, XLogP of 1.66, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[[(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)amino]carbamoyl]-N-prop-2-enylbenzenesulfonamide is sourced from PubChem (CID 55913272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).