4-[3-(azocan-1-ylsulfonyl)-4-methylphenyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one

C22H29N3O3S — CID 23611945

IUPAC4-[3-(azocan-1-ylsulfonyl)-4-methylphenyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one
SMILESCc1ccc(-c2n[nH]c(=O)c3c2CCCC3)cc1S(=O)(=O)N1CCCCCCC1
InChIInChI=1S/C22H29N3O3S/c1-16-11-12-17(21-18-9-5-6-10-19(18)22(26)24-23-21)15-20(16)29(27,28)25-13-7-3-2-4-8-14-25/h11-12,15H,2-10,13-14H2,1H3,(H,24,26)
InChIKeyUDZOPRYLNBTLAW-UHFFFAOYSA-N
MW415.56 g/mol
LogP3.58
Rot. Bonds3

About 4-[3-(azocan-1-ylsulfonyl)-4-methylphenyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one

4-[3-(azocan-1-ylsulfonyl)-4-methylphenyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one (PubChem CID 23611945) has the molecular formula C22H29N3O3S and a molecular weight of 415.56 g/mol. Its IUPAC name is 4-[3-(azocan-1-ylsulfonyl)-4-methylphenyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[3-(azocan-1-ylsulfonyl)-4-methylphenyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one
PubChem CID23611945
Molecular FormulaC22H29N3O3S
Molecular Weight415.56 g/mol
Exact Mass415.19
IUPAC Name4-[3-(azocan-1-ylsulfonyl)-4-methylphenyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one
SMILESCc1ccc(-c2n[nH]c(=O)c3c2CCCC3)cc1S(=O)(=O)N1CCCCCCC1
InChIInChI=1S/C22H29N3O3S/c1-16-11-12-17(21-18-9-5-6-10-19(18)22(26)24-23-21)15-20(16)29(27,28)25-13-7-3-2-4-8-14-25/h11-12,15H,2-10,13-14H2,1H3,(H,24,26)
InChIKeyUDZOPRYLNBTLAW-UHFFFAOYSA-N
XLogP3.58
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-(azepan-1-ylsulfonyl)-4-ethylphenyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one
CID 50763960
4-[4-methyl-3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]phenyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one
CID 92702768
N-[4-[[2-methyl-5-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)phenyl]sulfonylamino]phenyl]acetamide
CID 46263626
N-(3-chlorophenyl)-2-methyl-5-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)benzenesulfonamide
CID 23611882
N-(3-chloro-4-methylphenyl)-2-methoxy-5-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)benzenesulfonamide
CID 50763944
2-methyl-N-[(5-methylfuran-2-yl)methyl]-5-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)benzenesulfonamide
CID 23611938
N-(2,4-dimethoxyphenyl)-2-methyl-5-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)benzenesulfonamide
CID 23611891
4-(4-tert-butylphenyl)-5,6,7,8-tetrahydro-2H-phthalazin-1-one
CID 3085913
4-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-methyl-1,3-thiazole
CID 20974210
N-(2,4-dimethoxyphenyl)-N,2-dimethyl-5-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)benzenesulfonamide
CID 23611957
N-[(3,4-diethoxyphenyl)methyl]-2-methyl-5-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)benzenesulfonamide
CID 23611953
1-[6-(4-methyl-3-piperidin-1-ylsulfonylphenyl)pyridazin-3-yl]azepane
CID 53104590

Frequently Asked Questions

What is the IUPAC name of 4-[3-(azocan-1-ylsulfonyl)-4-methylphenyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one?
The IUPAC name of 4-[3-(azocan-1-ylsulfonyl)-4-methylphenyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one (CID 23611945) is 4-[3-(azocan-1-ylsulfonyl)-4-methylphenyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one.
What is the SMILES notation for 4-[3-(azocan-1-ylsulfonyl)-4-methylphenyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one?
The canonical SMILES for 4-[3-(azocan-1-ylsulfonyl)-4-methylphenyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one is Cc1ccc(-c2n[nH]c(=O)c3c2CCCC3)cc1S(=O)(=O)N1CCCCCCC1.
What is the InChIKey of 4-[3-(azocan-1-ylsulfonyl)-4-methylphenyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one?
The InChIKey is UDZOPRYLNBTLAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3S/c1-16-11-12-17(21-18-9-5-6-10-19(18)22(26)24-23-21)15-20(16)29(27,28)25-13-7-3-2-4-8-14-25/h11-12,15H,2-10,13-14H2,1H3,(H,24,26).
What are the key properties of 4-[3-(azocan-1-ylsulfonyl)-4-methylphenyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one?
4-[3-(azocan-1-ylsulfonyl)-4-methylphenyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one has a molecular weight of 415.56 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(azocan-1-ylsulfonyl)-4-methylphenyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one is sourced from PubChem (CID 23611945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).