N-[4-chloro-3-[(2-methoxyphenyl)sulfamoyl]phenyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide

C23H19ClN4O5S — CID 4847869

IUPACN-[4-chloro-3-[(2-methoxyphenyl)sulfamoyl]phenyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide
SMILESCOc1ccccc1NS(=O)(=O)c1cc(NC(=O)Cc2n[nH]c(=O)c3ccccc23)ccc1Cl
InChIInChI=1S/C23H19ClN4O5S/c1-33-20-9-5-4-8-18(20)28-34(31,32)21-12-14(10-11-17(21)24)25-22(29)13-19-15-6-2-3-7-16(15)23(30)27-26-19/h2-12,28H,13H2,1H3,(H,25,29)(H,27,30)
InChIKeyVLQMIOIFLUEQLZ-UHFFFAOYSA-N
MW498.95 g/mol
LogP3.57
Rot. Bonds7

About N-[4-chloro-3-[(2-methoxyphenyl)sulfamoyl]phenyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide

N-[4-chloro-3-[(2-methoxyphenyl)sulfamoyl]phenyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide (PubChem CID 4847869) has the molecular formula C23H19ClN4O5S and a molecular weight of 498.95 g/mol. Its IUPAC name is N-[4-chloro-3-[(2-methoxyphenyl)sulfamoyl]phenyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide.

Molecular Properties

Compound NameN-[4-chloro-3-[(2-methoxyphenyl)sulfamoyl]phenyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide
PubChem CID4847869
Molecular FormulaC23H19ClN4O5S
Molecular Weight498.95 g/mol
Exact Mass498.08
IUPAC NameN-[4-chloro-3-[(2-methoxyphenyl)sulfamoyl]phenyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide
SMILESCOc1ccccc1NS(=O)(=O)c1cc(NC(=O)Cc2n[nH]c(=O)c3ccccc23)ccc1Cl
InChIInChI=1S/C23H19ClN4O5S/c1-33-20-9-5-4-8-18(20)28-34(31,32)21-12-14(10-11-17(21)24)25-22(29)13-19-15-6-2-3-7-16(15)23(30)27-26-19/h2-12,28H,13H2,1H3,(H,25,29)(H,27,30)
InChIKeyVLQMIOIFLUEQLZ-UHFFFAOYSA-N
XLogP3.57
TPSA130.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.95
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-[(2-methoxyphenyl)sulfamoyl]phenyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide?
The IUPAC name of N-[4-chloro-3-[(2-methoxyphenyl)sulfamoyl]phenyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide (CID 4847869) is N-[4-chloro-3-[(2-methoxyphenyl)sulfamoyl]phenyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide.
What is the SMILES notation for N-[4-chloro-3-[(2-methoxyphenyl)sulfamoyl]phenyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide?
The canonical SMILES for N-[4-chloro-3-[(2-methoxyphenyl)sulfamoyl]phenyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide is COc1ccccc1NS(=O)(=O)c1cc(NC(=O)Cc2n[nH]c(=O)c3ccccc23)ccc1Cl.
What is the InChIKey of N-[4-chloro-3-[(2-methoxyphenyl)sulfamoyl]phenyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide?
The InChIKey is VLQMIOIFLUEQLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN4O5S/c1-33-20-9-5-4-8-18(20)28-34(31,32)21-12-14(10-11-17(21)24)25-22(29)13-19-15-6-2-3-7-16(15)23(30)27-26-19/h2-12,28H,13H2,1H3,(H,25,29)(H,27,30).
What are the key properties of N-[4-chloro-3-[(2-methoxyphenyl)sulfamoyl]phenyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide?
N-[4-chloro-3-[(2-methoxyphenyl)sulfamoyl]phenyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide has a molecular weight of 498.95 g/mol, XLogP of 3.57, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-[(2-methoxyphenyl)sulfamoyl]phenyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide is sourced from PubChem (CID 4847869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).