[(2S,4S)-1-[(3-chlorophenyl)methylsulfonyl]-4-fluoropyrrolidin-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone

C21H22ClFN2O3S — CID 110876132

IUPAC[(2S,4S)-1-[(3-chlorophenyl)methylsulfonyl]-4-fluoropyrrolidin-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESO=C([C@@H]1C[C@H](F)CN1S(=O)(=O)Cc1cccc(Cl)c1)N1CCc2ccccc2C1
InChIInChI=1S/C21H22ClFN2O3S/c22-18-7-3-4-15(10-18)14-29(27,28)25-13-19(23)11-20(25)21(26)24-9-8-16-5-1-2-6-17(16)12-24/h1-7,10,19-20H,8-9,11-14H2/t19-,20-/m0/s1
InChIKeyMCSRZVQICVYNAB-PMACEKPBSA-N
MW436.94 g/mol
LogP3.17
Rot. Bonds4

About [(2S,4S)-1-[(3-chlorophenyl)methylsulfonyl]-4-fluoropyrrolidin-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone

[(2S,4S)-1-[(3-chlorophenyl)methylsulfonyl]-4-fluoropyrrolidin-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 110876132) has the molecular formula C21H22ClFN2O3S and a molecular weight of 436.94 g/mol. Its IUPAC name is [(2S,4S)-1-[(3-chlorophenyl)methylsulfonyl]-4-fluoropyrrolidin-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.

Molecular Properties

Compound Name[(2S,4S)-1-[(3-chlorophenyl)methylsulfonyl]-4-fluoropyrrolidin-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
PubChem CID110876132
Molecular FormulaC21H22ClFN2O3S
Molecular Weight436.94 g/mol
Exact Mass436.10
IUPAC Name[(2S,4S)-1-[(3-chlorophenyl)methylsulfonyl]-4-fluoropyrrolidin-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESO=C([C@@H]1C[C@H](F)CN1S(=O)(=O)Cc1cccc(Cl)c1)N1CCc2ccccc2C1
InChIInChI=1S/C21H22ClFN2O3S/c22-18-7-3-4-15(10-18)14-29(27,28)25-13-19(23)11-20(25)21(26)24-9-8-16-5-1-2-6-17(16)12-24/h1-7,10,19-20H,8-9,11-14H2/t19-,20-/m0/s1
InChIKeyMCSRZVQICVYNAB-PMACEKPBSA-N
XLogP3.17
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.94
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-1-[(3-chlorophenyl)methylsulfonyl]-4-fluoropyrrolidin-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The IUPAC name of [(2S,4S)-1-[(3-chlorophenyl)methylsulfonyl]-4-fluoropyrrolidin-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 110876132) is [(2S,4S)-1-[(3-chlorophenyl)methylsulfonyl]-4-fluoropyrrolidin-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.
What is the SMILES notation for [(2S,4S)-1-[(3-chlorophenyl)methylsulfonyl]-4-fluoropyrrolidin-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The canonical SMILES for [(2S,4S)-1-[(3-chlorophenyl)methylsulfonyl]-4-fluoropyrrolidin-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is O=C([C@@H]1C[C@H](F)CN1S(=O)(=O)Cc1cccc(Cl)c1)N1CCc2ccccc2C1.
What is the InChIKey of [(2S,4S)-1-[(3-chlorophenyl)methylsulfonyl]-4-fluoropyrrolidin-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The InChIKey is MCSRZVQICVYNAB-PMACEKPBSA-N. The full InChI is InChI=1S/C21H22ClFN2O3S/c22-18-7-3-4-15(10-18)14-29(27,28)25-13-19(23)11-20(25)21(26)24-9-8-16-5-1-2-6-17(16)12-24/h1-7,10,19-20H,8-9,11-14H2/t19-,20-/m0/s1.
What are the key properties of [(2S,4S)-1-[(3-chlorophenyl)methylsulfonyl]-4-fluoropyrrolidin-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
[(2S,4S)-1-[(3-chlorophenyl)methylsulfonyl]-4-fluoropyrrolidin-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 436.94 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-1-[(3-chlorophenyl)methylsulfonyl]-4-fluoropyrrolidin-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 110876132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).