4-[4-(4-tert-butylphenyl)sulfonylpiperazine-1-carbonyl]-2-ethylphthalazin-1-one

C25H30N4O4S — CID 26750421

IUPAC4-[4-(4-tert-butylphenyl)sulfonylpiperazine-1-carbonyl]-2-ethylphthalazin-1-one
SMILESCCn1nc(C(=O)N2CCN(S(=O)(=O)c3ccc(C(C)(C)C)cc3)CC2)c2ccccc2c1=O
InChIInChI=1S/C25H30N4O4S/c1-5-29-23(30)21-9-7-6-8-20(21)22(26-29)24(31)27-14-16-28(17-15-27)34(32,33)19-12-10-18(11-13-19)25(2,3)4/h6-13H,5,14-17H2,1-4H3
InChIKeyPBWWYKHNJWSCKZ-UHFFFAOYSA-N
MW482.61 g/mol
LogP2.86
Rot. Bonds4

About 4-[4-(4-tert-butylphenyl)sulfonylpiperazine-1-carbonyl]-2-ethylphthalazin-1-one

4-[4-(4-tert-butylphenyl)sulfonylpiperazine-1-carbonyl]-2-ethylphthalazin-1-one (PubChem CID 26750421) has the molecular formula C25H30N4O4S and a molecular weight of 482.61 g/mol. Its IUPAC name is 4-[4-(4-tert-butylphenyl)sulfonylpiperazine-1-carbonyl]-2-ethylphthalazin-1-one.

Molecular Properties

Compound Name4-[4-(4-tert-butylphenyl)sulfonylpiperazine-1-carbonyl]-2-ethylphthalazin-1-one
PubChem CID26750421
Molecular FormulaC25H30N4O4S
Molecular Weight482.61 g/mol
Exact Mass482.20
IUPAC Name4-[4-(4-tert-butylphenyl)sulfonylpiperazine-1-carbonyl]-2-ethylphthalazin-1-one
SMILESCCn1nc(C(=O)N2CCN(S(=O)(=O)c3ccc(C(C)(C)C)cc3)CC2)c2ccccc2c1=O
InChIInChI=1S/C25H30N4O4S/c1-5-29-23(30)21-9-7-6-8-20(21)22(26-29)24(31)27-14-16-28(17-15-27)34(32,33)19-12-10-18(11-13-19)25(2,3)4/h6-13H,5,14-17H2,1-4H3
InChIKeyPBWWYKHNJWSCKZ-UHFFFAOYSA-N
XLogP2.86
TPSA92.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.61
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-tert-butylphenyl)sulfonylpiperazine-1-carbonyl]-2-ethylphthalazin-1-one?
The IUPAC name of 4-[4-(4-tert-butylphenyl)sulfonylpiperazine-1-carbonyl]-2-ethylphthalazin-1-one (CID 26750421) is 4-[4-(4-tert-butylphenyl)sulfonylpiperazine-1-carbonyl]-2-ethylphthalazin-1-one.
What is the SMILES notation for 4-[4-(4-tert-butylphenyl)sulfonylpiperazine-1-carbonyl]-2-ethylphthalazin-1-one?
The canonical SMILES for 4-[4-(4-tert-butylphenyl)sulfonylpiperazine-1-carbonyl]-2-ethylphthalazin-1-one is CCn1nc(C(=O)N2CCN(S(=O)(=O)c3ccc(C(C)(C)C)cc3)CC2)c2ccccc2c1=O.
What is the InChIKey of 4-[4-(4-tert-butylphenyl)sulfonylpiperazine-1-carbonyl]-2-ethylphthalazin-1-one?
The InChIKey is PBWWYKHNJWSCKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O4S/c1-5-29-23(30)21-9-7-6-8-20(21)22(26-29)24(31)27-14-16-28(17-15-27)34(32,33)19-12-10-18(11-13-19)25(2,3)4/h6-13H,5,14-17H2,1-4H3.
What are the key properties of 4-[4-(4-tert-butylphenyl)sulfonylpiperazine-1-carbonyl]-2-ethylphthalazin-1-one?
4-[4-(4-tert-butylphenyl)sulfonylpiperazine-1-carbonyl]-2-ethylphthalazin-1-one has a molecular weight of 482.61 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-tert-butylphenyl)sulfonylpiperazine-1-carbonyl]-2-ethylphthalazin-1-one is sourced from PubChem (CID 26750421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).