3-[4-(4-propan-2-ylphenyl)sulfonylpiperazine-1-carbonyl]-2H-isoquinolin-1-one

C23H25N3O4S — CID 33154435

IUPAC3-[4-(4-propan-2-ylphenyl)sulfonylpiperazine-1-carbonyl]-2H-isoquinolin-1-one
SMILESCC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)c3cc4ccccc4c(=O)[nH]3)CC2)cc1
InChIInChI=1S/C23H25N3O4S/c1-16(2)17-7-9-19(10-8-17)31(29,30)26-13-11-25(12-14-26)23(28)21-15-18-5-3-4-6-20(18)22(27)24-21/h3-10,15-16H,11-14H2,1-2H3,(H,24,27)
InChIKeyHPPJZOVUJBMAMG-UHFFFAOYSA-N
MW439.54 g/mol
LogP2.80
Rot. Bonds4

About 3-[4-(4-propan-2-ylphenyl)sulfonylpiperazine-1-carbonyl]-2H-isoquinolin-1-one

3-[4-(4-propan-2-ylphenyl)sulfonylpiperazine-1-carbonyl]-2H-isoquinolin-1-one (PubChem CID 33154435) has the molecular formula C23H25N3O4S and a molecular weight of 439.54 g/mol. Its IUPAC name is 3-[4-(4-propan-2-ylphenyl)sulfonylpiperazine-1-carbonyl]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name3-[4-(4-propan-2-ylphenyl)sulfonylpiperazine-1-carbonyl]-2H-isoquinolin-1-one
PubChem CID33154435
Molecular FormulaC23H25N3O4S
Molecular Weight439.54 g/mol
Exact Mass439.16
IUPAC Name3-[4-(4-propan-2-ylphenyl)sulfonylpiperazine-1-carbonyl]-2H-isoquinolin-1-one
SMILESCC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)c3cc4ccccc4c(=O)[nH]3)CC2)cc1
InChIInChI=1S/C23H25N3O4S/c1-16(2)17-7-9-19(10-8-17)31(29,30)26-13-11-25(12-14-26)23(28)21-15-18-5-3-4-6-20(18)22(27)24-21/h3-10,15-16H,11-14H2,1-2H3,(H,24,27)
InChIKeyHPPJZOVUJBMAMG-UHFFFAOYSA-N
XLogP2.80
TPSA90.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-methyl-3-[4-(4-propan-2-ylphenyl)sulfonylpiperazine-1-carbonyl]-1H-pyridin-2-one
CID 55836861
1-[4-[4-(1H-indole-2-carbonyl)piperazin-1-yl]sulfonylphenyl]ethanone
CID 9188693
1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 3872906
[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-(1H-indol-2-yl)methanone
CID 36723786
(2,6-difluorophenyl)-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methanone
CID 4249772
3-[4-(cyclopentanecarbonyl)piperazine-1-carbonyl]-2H-isoquinolin-1-one
CID 36513690
[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 26267145
3-(4-pyridin-4-ylpiperazine-1-carbonyl)-2H-isoquinolin-1-one
CID 56810086
3-[4-(2-hydroxy-2-methylpropyl)piperidine-1-carbonyl]-2H-isoquinolin-1-one
CID 70848758
3-[4-(methylaminomethyl)piperidine-1-carbonyl]-2H-isoquinolin-1-one;hydrochloride
CID 119542618
3-[4-(4-propan-2-ylphenyl)sulfonylpiperazine-1-carbonyl]benzonitrile
CID 2711263
3-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-2H-isoquinolin-1-one
CID 120660187

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-propan-2-ylphenyl)sulfonylpiperazine-1-carbonyl]-2H-isoquinolin-1-one?
The IUPAC name of 3-[4-(4-propan-2-ylphenyl)sulfonylpiperazine-1-carbonyl]-2H-isoquinolin-1-one (CID 33154435) is 3-[4-(4-propan-2-ylphenyl)sulfonylpiperazine-1-carbonyl]-2H-isoquinolin-1-one.
What is the SMILES notation for 3-[4-(4-propan-2-ylphenyl)sulfonylpiperazine-1-carbonyl]-2H-isoquinolin-1-one?
The canonical SMILES for 3-[4-(4-propan-2-ylphenyl)sulfonylpiperazine-1-carbonyl]-2H-isoquinolin-1-one is CC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)c3cc4ccccc4c(=O)[nH]3)CC2)cc1.
What is the InChIKey of 3-[4-(4-propan-2-ylphenyl)sulfonylpiperazine-1-carbonyl]-2H-isoquinolin-1-one?
The InChIKey is HPPJZOVUJBMAMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4S/c1-16(2)17-7-9-19(10-8-17)31(29,30)26-13-11-25(12-14-26)23(28)21-15-18-5-3-4-6-20(18)22(27)24-21/h3-10,15-16H,11-14H2,1-2H3,(H,24,27).
What are the key properties of 3-[4-(4-propan-2-ylphenyl)sulfonylpiperazine-1-carbonyl]-2H-isoquinolin-1-one?
3-[4-(4-propan-2-ylphenyl)sulfonylpiperazine-1-carbonyl]-2H-isoquinolin-1-one has a molecular weight of 439.54 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-propan-2-ylphenyl)sulfonylpiperazine-1-carbonyl]-2H-isoquinolin-1-one is sourced from PubChem (CID 33154435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).