[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate

C19H18N4O6S — CID 16519930

IUPAC[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
SMILESCC(OC(=O)Cc1n[nH]c(=O)c2ccccc12)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C19H18N4O6S/c1-11(18(25)21-12-6-8-13(9-7-12)30(20,27)28)29-17(24)10-16-14-4-2-3-5-15(14)19(26)23-22-16/h2-9,11H,10H2,1H3,(H,21,25)(H,23,26)(H2,20,27,28)
InChIKeyIJOJYRPENUSLAC-UHFFFAOYSA-N
MW430.44 g/mol
LogP0.68
Rot. Bonds6

About [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate

[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate (PubChem CID 16519930) has the molecular formula C19H18N4O6S and a molecular weight of 430.44 g/mol. Its IUPAC name is [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate.

Molecular Properties

Compound Name[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
PubChem CID16519930
Molecular FormulaC19H18N4O6S
Molecular Weight430.44 g/mol
Exact Mass430.09
IUPAC Name[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
SMILESCC(OC(=O)Cc1n[nH]c(=O)c2ccccc12)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C19H18N4O6S/c1-11(18(25)21-12-6-8-13(9-7-12)30(20,27)28)29-17(24)10-16-14-4-2-3-5-15(14)19(26)23-22-16/h2-9,11H,10H2,1H3,(H,21,25)(H,23,26)(H2,20,27,28)
InChIKeyIJOJYRPENUSLAC-UHFFFAOYSA-N
XLogP0.68
TPSA161.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.44
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate?
The IUPAC name of [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate (CID 16519930) is [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate.
What is the SMILES notation for [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate?
The canonical SMILES for [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate is CC(OC(=O)Cc1n[nH]c(=O)c2ccccc12)C(=O)Nc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate?
The InChIKey is IJOJYRPENUSLAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O6S/c1-11(18(25)21-12-6-8-13(9-7-12)30(20,27)28)29-17(24)10-16-14-4-2-3-5-15(14)19(26)23-22-16/h2-9,11H,10H2,1H3,(H,21,25)(H,23,26)(H2,20,27,28).
What are the key properties of [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate?
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate has a molecular weight of 430.44 g/mol, XLogP of 0.68, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate is sourced from PubChem (CID 16519930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).