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

C20H20N4O3S — CID 69045700

IUPACN-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]pyridine-3-sulfonamide
SMILESO=c1[nH]nc(Cc2cccc(NS(=O)(=O)c3cccnc3)c2)c2c1CCCC2
InChIInChI=1S/C20H20N4O3S/c25-20-18-9-2-1-8-17(18)19(22-23-20)12-14-5-3-6-15(11-14)24-28(26,27)16-7-4-10-21-13-16/h3-7,10-11,13,24H,1-2,8-9,12H2,(H,23,25)
InChIKeyKLADHWUWXYKHKB-UHFFFAOYSA-N
MW396.47 g/mol
LogP2.44
Rot. Bonds5

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

N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]pyridine-3-sulfonamide (PubChem CID 69045700) has the molecular formula C20H20N4O3S and a molecular weight of 396.47 g/mol. Its IUPAC name is N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]pyridine-3-sulfonamide.

Molecular Properties

Compound NameN-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]pyridine-3-sulfonamide
PubChem CID69045700
Molecular FormulaC20H20N4O3S
Molecular Weight396.47 g/mol
Exact Mass396.13
IUPAC NameN-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]pyridine-3-sulfonamide
SMILESO=c1[nH]nc(Cc2cccc(NS(=O)(=O)c3cccnc3)c2)c2c1CCCC2
InChIInChI=1S/C20H20N4O3S/c25-20-18-9-2-1-8-17(18)19(22-23-20)12-14-5-3-6-15(11-14)24-28(26,27)16-7-4-10-21-13-16/h3-7,10-11,13,24H,1-2,8-9,12H2,(H,23,25)
InChIKeyKLADHWUWXYKHKB-UHFFFAOYSA-N
XLogP2.44
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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]pyridine-3-sulfonamide?
The IUPAC name of N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]pyridine-3-sulfonamide (CID 69045700) is N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]pyridine-3-sulfonamide.
What is the SMILES notation for N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]pyridine-3-sulfonamide?
The canonical SMILES for N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]pyridine-3-sulfonamide is O=c1[nH]nc(Cc2cccc(NS(=O)(=O)c3cccnc3)c2)c2c1CCCC2.
What is the InChIKey of N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]pyridine-3-sulfonamide?
The InChIKey is KLADHWUWXYKHKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3S/c25-20-18-9-2-1-8-17(18)19(22-23-20)12-14-5-3-6-15(11-14)24-28(26,27)16-7-4-10-21-13-16/h3-7,10-11,13,24H,1-2,8-9,12H2,(H,23,25).
What are the key properties of N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]pyridine-3-sulfonamide?
N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]pyridine-3-sulfonamide has a molecular weight of 396.47 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 5 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]pyridine-3-sulfonamide is sourced from PubChem (CID 69045700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).