benzyl 2-[(1S)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate

C24H22FNO4S — CID 2436207

IUPACbenzyl 2-[(1S)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
SMILESO=C(C[C@H]1c2ccccc2CCN1S(=O)(=O)c1ccc(F)cc1)OCc1ccccc1
InChIInChI=1S/C24H22FNO4S/c25-20-10-12-21(13-11-20)31(28,29)26-15-14-19-8-4-5-9-22(19)23(26)16-24(27)30-17-18-6-2-1-3-7-18/h1-13,23H,14-17H2/t23-/m0/s1
InChIKeyDUAULDHMNNYWPA-QHCPKHFHSA-N
MW439.51 g/mol
LogP4.25
Rot. Bonds6

About benzyl 2-[(1S)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate

benzyl 2-[(1S)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate (PubChem CID 2436207) has the molecular formula C24H22FNO4S and a molecular weight of 439.51 g/mol. Its IUPAC name is benzyl 2-[(1S)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate.

Molecular Properties

Compound Namebenzyl 2-[(1S)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
PubChem CID2436207
Molecular FormulaC24H22FNO4S
Molecular Weight439.51 g/mol
Exact Mass439.13
IUPAC Namebenzyl 2-[(1S)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
SMILESO=C(C[C@H]1c2ccccc2CCN1S(=O)(=O)c1ccc(F)cc1)OCc1ccccc1
InChIInChI=1S/C24H22FNO4S/c25-20-10-12-21(13-11-20)31(28,29)26-15-14-19-8-4-5-9-22(19)23(26)16-24(27)30-17-18-6-2-1-3-7-18/h1-13,23H,14-17H2/t23-/m0/s1
InChIKeyDUAULDHMNNYWPA-QHCPKHFHSA-N
XLogP4.25
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze benzyl 2-[(1S)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(1S)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
The IUPAC name of benzyl 2-[(1S)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate (CID 2436207) is benzyl 2-[(1S)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate.
What is the SMILES notation for benzyl 2-[(1S)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
The canonical SMILES for benzyl 2-[(1S)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate is O=C(C[C@H]1c2ccccc2CCN1S(=O)(=O)c1ccc(F)cc1)OCc1ccccc1.
What is the InChIKey of benzyl 2-[(1S)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
The InChIKey is DUAULDHMNNYWPA-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H22FNO4S/c25-20-10-12-21(13-11-20)31(28,29)26-15-14-19-8-4-5-9-22(19)23(26)16-24(27)30-17-18-6-2-1-3-7-18/h1-13,23H,14-17H2/t23-/m0/s1.
What are the key properties of benzyl 2-[(1S)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
benzyl 2-[(1S)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate has a molecular weight of 439.51 g/mol, XLogP of 4.25, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(1S)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate is sourced from PubChem (CID 2436207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).