4-[4-(3,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]-2-propan-2-ylphthalazin-1-one

C24H28N4O4S — CID 2674735

IUPAC4-[4-(3,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]-2-propan-2-ylphthalazin-1-one
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)c3nn(C(C)C)c(=O)c4ccccc34)CC2)cc1C
InChIInChI=1S/C24H28N4O4S/c1-16(2)28-23(29)21-8-6-5-7-20(21)22(25-28)24(30)26-11-13-27(14-12-26)33(31,32)19-10-9-17(3)18(4)15-19/h5-10,15-16H,11-14H2,1-4H3
InChIKeyCJFBUEUGCVDDPZ-UHFFFAOYSA-N
MW468.58 g/mol
LogP2.74
Rot. Bonds4

About 4-[4-(3,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]-2-propan-2-ylphthalazin-1-one

4-[4-(3,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]-2-propan-2-ylphthalazin-1-one (PubChem CID 2674735) has the molecular formula C24H28N4O4S and a molecular weight of 468.58 g/mol. Its IUPAC name is 4-[4-(3,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]-2-propan-2-ylphthalazin-1-one.

Molecular Properties

Compound Name4-[4-(3,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]-2-propan-2-ylphthalazin-1-one
PubChem CID2674735
Molecular FormulaC24H28N4O4S
Molecular Weight468.58 g/mol
Exact Mass468.18
IUPAC Name4-[4-(3,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]-2-propan-2-ylphthalazin-1-one
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)c3nn(C(C)C)c(=O)c4ccccc34)CC2)cc1C
InChIInChI=1S/C24H28N4O4S/c1-16(2)28-23(29)21-8-6-5-7-20(21)22(25-28)24(30)26-11-13-27(14-12-26)33(31,32)19-10-9-17(3)18(4)15-19/h5-10,15-16H,11-14H2,1-4H3
InChIKeyCJFBUEUGCVDDPZ-UHFFFAOYSA-N
XLogP2.74
TPSA92.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.58
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]-2-propan-2-ylphthalazin-1-one?
The IUPAC name of 4-[4-(3,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]-2-propan-2-ylphthalazin-1-one (CID 2674735) is 4-[4-(3,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]-2-propan-2-ylphthalazin-1-one.
What is the SMILES notation for 4-[4-(3,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]-2-propan-2-ylphthalazin-1-one?
The canonical SMILES for 4-[4-(3,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]-2-propan-2-ylphthalazin-1-one is Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3nn(C(C)C)c(=O)c4ccccc34)CC2)cc1C.
What is the InChIKey of 4-[4-(3,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]-2-propan-2-ylphthalazin-1-one?
The InChIKey is CJFBUEUGCVDDPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O4S/c1-16(2)28-23(29)21-8-6-5-7-20(21)22(25-28)24(30)26-11-13-27(14-12-26)33(31,32)19-10-9-17(3)18(4)15-19/h5-10,15-16H,11-14H2,1-4H3.
What are the key properties of 4-[4-(3,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]-2-propan-2-ylphthalazin-1-one?
4-[4-(3,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]-2-propan-2-ylphthalazin-1-one has a molecular weight of 468.58 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]-2-propan-2-ylphthalazin-1-one is sourced from PubChem (CID 2674735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).