(2R)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one

C23H30N3O3S+ — CID 8694178

IUPAC(2R)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
SMILESC[C@H](C(=O)N1CCc2ccccc2C1)[NH+]1CCN(S(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C23H29N3O3S/c1-19(23(27)25-12-11-21-9-5-6-10-22(21)17-25)24-13-15-26(16-14-24)30(28,29)18-20-7-3-2-4-8-20/h2-10,19H,11-18H2,1H3/p+1/t19-/m1/s1
InChIKeyUVNWMLVRSAXXSW-LJQANCHMSA-O
MW428.58 g/mol
LogP0.69
Rot. Bonds5

About (2R)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one

(2R)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one (PubChem CID 8694178) has the molecular formula C23H30N3O3S+ and a molecular weight of 428.58 g/mol. Its IUPAC name is (2R)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one.

Molecular Properties

Compound Name(2R)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
PubChem CID8694178
Molecular FormulaC23H30N3O3S+
Molecular Weight428.58 g/mol
Exact Mass428.20
IUPAC Name(2R)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
SMILESC[C@H](C(=O)N1CCc2ccccc2C1)[NH+]1CCN(S(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C23H29N3O3S/c1-19(23(27)25-12-11-21-9-5-6-10-22(21)17-25)24-13-15-26(16-14-24)30(28,29)18-20-7-3-2-4-8-20/h2-10,19H,11-18H2,1H3/p+1/t19-/m1/s1
InChIKeyUVNWMLVRSAXXSW-LJQANCHMSA-O
XLogP0.69
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.58
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 9443203
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CID 9443159
(2R)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)propanamide
CID 9443163
(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)propan-1-one
CID 8686690
(2S)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-N-cyclopropylpropanamide
CID 8711888
2-amino-1-(4-benzylsulfonylpiperazin-1-yl)propan-1-one
CID 119270045
(2R)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]propanamide
CID 11932113
1-(4-benzylsulfonylpiperazin-1-yl)-2-ethylbutan-1-one
CID 78779180
(2R)-2-amino-1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-phenylbutan-1-one
CID 69254235
N-[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-N-phenylmethanesulfonamide
CID 1163329
methyl 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonylmethyl)benzoate
CID 46778180
N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-4-ethylbenzenesulfonamide
CID 110347703

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one?
The IUPAC name of (2R)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one (CID 8694178) is (2R)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one.
What is the SMILES notation for (2R)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one?
The canonical SMILES for (2R)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one is C[C@H](C(=O)N1CCc2ccccc2C1)[NH+]1CCN(S(=O)(=O)Cc2ccccc2)CC1.
What is the InChIKey of (2R)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one?
The InChIKey is UVNWMLVRSAXXSW-LJQANCHMSA-O. The full InChI is InChI=1S/C23H29N3O3S/c1-19(23(27)25-12-11-21-9-5-6-10-22(21)17-25)24-13-15-26(16-14-24)30(28,29)18-20-7-3-2-4-8-20/h2-10,19H,11-18H2,1H3/p+1/t19-/m1/s1.
What are the key properties of (2R)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one?
(2R)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one has a molecular weight of 428.58 g/mol, XLogP of 0.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one is sourced from PubChem (CID 8694178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).