2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one

C26H35N3O3S — CID 162655249

IUPAC2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
SMILESCC(C(=O)N1CCc2ccccc2C1)N1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1
InChIInChI=1S/C26H35N3O3S/c1-20(25(30)28-14-13-21-7-5-6-8-22(21)19-28)27-15-17-29(18-16-27)33(31,32)24-11-9-23(10-12-24)26(2,3)4/h5-12,20H,13-19H2,1-4H3
InChIKeyFFBWOZAALOBBBY-UHFFFAOYSA-N
MW469.65 g/mol
LogP3.26
Rot. Bonds4

About 2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one

2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one (PubChem CID 162655249) has the molecular formula C26H35N3O3S and a molecular weight of 469.65 g/mol. Its IUPAC name is 2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one.

Molecular Properties

Compound Name2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
PubChem CID162655249
Molecular FormulaC26H35N3O3S
Molecular Weight469.65 g/mol
Exact Mass469.24
IUPAC Name2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
SMILESCC(C(=O)N1CCc2ccccc2C1)N1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1
InChIInChI=1S/C26H35N3O3S/c1-20(25(30)28-14-13-21-7-5-6-8-22(21)19-28)27-15-17-29(18-16-27)33(31,32)24-11-9-23(10-12-24)26(2,3)4/h5-12,20H,13-19H2,1-4H3
InChIKeyFFBWOZAALOBBBY-UHFFFAOYSA-N
XLogP3.26
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.65
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one?
The IUPAC name of 2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one (CID 162655249) is 2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one.
What is the SMILES notation for 2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one?
The canonical SMILES for 2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one is CC(C(=O)N1CCc2ccccc2C1)N1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1.
What is the InChIKey of 2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one?
The InChIKey is FFBWOZAALOBBBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O3S/c1-20(25(30)28-14-13-21-7-5-6-8-22(21)19-28)27-15-17-29(18-16-27)33(31,32)24-11-9-23(10-12-24)26(2,3)4/h5-12,20H,13-19H2,1-4H3.
What are the key properties of 2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one?
2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one has a molecular weight of 469.65 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one is sourced from PubChem (CID 162655249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).