N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]propane-2-sulfonamide

C18H23N3O3S — CID 69043774

IUPACN-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)Nc1cccc(Cc2n[nH]c(=O)c3c2CCCC3)c1
InChIInChI=1S/C18H23N3O3S/c1-12(2)25(23,24)21-14-7-5-6-13(10-14)11-17-15-8-3-4-9-16(15)18(22)20-19-17/h5-7,10,12,21H,3-4,8-9,11H2,1-2H3,(H,20,22)
InChIKeyNSTHKCKJFCESCB-UHFFFAOYSA-N
MW361.47 g/mol
LogP2.39
Rot. Bonds5

About N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]propane-2-sulfonamide

N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]propane-2-sulfonamide (PubChem CID 69043774) has the molecular formula C18H23N3O3S and a molecular weight of 361.47 g/mol. Its IUPAC name is N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]propane-2-sulfonamide.

Molecular Properties

Compound NameN-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]propane-2-sulfonamide
PubChem CID69043774
Molecular FormulaC18H23N3O3S
Molecular Weight361.47 g/mol
Exact Mass361.15
IUPAC NameN-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)Nc1cccc(Cc2n[nH]c(=O)c3c2CCCC3)c1
InChIInChI=1S/C18H23N3O3S/c1-12(2)25(23,24)21-14-7-5-6-13(10-14)11-17-15-8-3-4-9-16(15)18(22)20-19-17/h5-7,10,12,21H,3-4,8-9,11H2,1-2H3,(H,20,22)
InChIKeyNSTHKCKJFCESCB-UHFFFAOYSA-N
XLogP2.39
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 52.39
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]propane-2-sulfonamide?
The IUPAC name of N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]propane-2-sulfonamide (CID 69043774) is N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]propane-2-sulfonamide.
What is the SMILES notation for N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]propane-2-sulfonamide?
The canonical SMILES for N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]propane-2-sulfonamide is CC(C)S(=O)(=O)Nc1cccc(Cc2n[nH]c(=O)c3c2CCCC3)c1.
What is the InChIKey of N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]propane-2-sulfonamide?
The InChIKey is NSTHKCKJFCESCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3S/c1-12(2)25(23,24)21-14-7-5-6-13(10-14)11-17-15-8-3-4-9-16(15)18(22)20-19-17/h5-7,10,12,21H,3-4,8-9,11H2,1-2H3,(H,20,22).
What are the key properties of N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]propane-2-sulfonamide?
N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]propane-2-sulfonamide has a molecular weight of 361.47 g/mol, XLogP of 2.39, 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]propane-2-sulfonamide is sourced from PubChem (CID 69043774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).