N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]benzenesulfonamide

C21H21N3O3S — CID 69047367

IUPACN-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]benzenesulfonamide
SMILESO=c1[nH]nc(Cc2cccc(NS(=O)(=O)c3ccccc3)c2)c2c1CCCC2
InChIInChI=1S/C21H21N3O3S/c25-21-19-12-5-4-11-18(19)20(22-23-21)14-15-7-6-8-16(13-15)24-28(26,27)17-9-2-1-3-10-17/h1-3,6-10,13,24H,4-5,11-12,14H2,(H,23,25)
InChIKeyXDTOAXIGUBPQSV-UHFFFAOYSA-N
MW395.48 g/mol
LogP3.04
Rot. Bonds5

About N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]benzenesulfonamide

N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]benzenesulfonamide (PubChem CID 69047367) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]benzenesulfonamide
PubChem CID69047367
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC NameN-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]benzenesulfonamide
SMILESO=c1[nH]nc(Cc2cccc(NS(=O)(=O)c3ccccc3)c2)c2c1CCCC2
InChIInChI=1S/C21H21N3O3S/c25-21-19-12-5-4-11-18(19)20(22-23-21)14-15-7-6-8-16(13-15)24-28(26,27)17-9-2-1-3-10-17/h1-3,6-10,13,24H,4-5,11-12,14H2,(H,23,25)
InChIKeyXDTOAXIGUBPQSV-UHFFFAOYSA-N
XLogP3.04
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]benzenesulfonamide?
The IUPAC name of N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]benzenesulfonamide (CID 69047367) is N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]benzenesulfonamide.
What is the SMILES notation for N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]benzenesulfonamide?
The canonical SMILES for N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]benzenesulfonamide is O=c1[nH]nc(Cc2cccc(NS(=O)(=O)c3ccccc3)c2)c2c1CCCC2.
What is the InChIKey of N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]benzenesulfonamide?
The InChIKey is XDTOAXIGUBPQSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S/c25-21-19-12-5-4-11-18(19)20(22-23-21)14-15-7-6-8-16(13-15)24-28(26,27)17-9-2-1-3-10-17/h1-3,6-10,13,24H,4-5,11-12,14H2,(H,23,25).
What are the key properties of N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]benzenesulfonamide?
N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]benzenesulfonamide has a molecular weight of 395.48 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 69047367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).