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

C20H20ClFN2O3S — CID 110876077

IUPAC[(2S,4S)-1-(3-chlorophenyl)sulfonyl-4-fluoropyrrolidin-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESO=C([C@@H]1C[C@H](F)CN1S(=O)(=O)c1cccc(Cl)c1)N1CCc2ccccc2C1
InChIInChI=1S/C20H20ClFN2O3S/c21-16-6-3-7-18(10-16)28(26,27)24-13-17(22)11-19(24)20(25)23-9-8-14-4-1-2-5-15(14)12-23/h1-7,10,17,19H,8-9,11-13H2/t17-,19-/m0/s1
InChIKeyMVLVAYOSMBPTLD-HKUYNNGSSA-N
MW422.91 g/mol
LogP3.03
Rot. Bonds3

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

[(2S,4S)-1-(3-chlorophenyl)sulfonyl-4-fluoropyrrolidin-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 110876077) has the molecular formula C20H20ClFN2O3S and a molecular weight of 422.91 g/mol. Its IUPAC name is [(2S,4S)-1-(3-chlorophenyl)sulfonyl-4-fluoropyrrolidin-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.

Molecular Properties

Compound Name[(2S,4S)-1-(3-chlorophenyl)sulfonyl-4-fluoropyrrolidin-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
PubChem CID110876077
Molecular FormulaC20H20ClFN2O3S
Molecular Weight422.91 g/mol
Exact Mass422.09
IUPAC Name[(2S,4S)-1-(3-chlorophenyl)sulfonyl-4-fluoropyrrolidin-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESO=C([C@@H]1C[C@H](F)CN1S(=O)(=O)c1cccc(Cl)c1)N1CCc2ccccc2C1
InChIInChI=1S/C20H20ClFN2O3S/c21-16-6-3-7-18(10-16)28(26,27)24-13-17(22)11-19(24)20(25)23-9-8-14-4-1-2-5-15(14)12-23/h1-7,10,17,19H,8-9,11-13H2/t17-,19-/m0/s1
InChIKeyMVLVAYOSMBPTLD-HKUYNNGSSA-N
XLogP3.03
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.91
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3,4-dihydro-1H-isoquinolin-2-yl-[4-fluoro-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone
CID 171141797
3,4-dihydro-1H-isoquinolin-2-yl-[(2R,4R)-4-hydroxy-1-naphthalen-2-ylsulfonylpyrrolidin-2-yl]methanone
CID 6591452
(2S,4S)-N-(5-chloro-2-methylphenyl)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-fluoropyrrolidine-1-carboxamide
CID 110876102
(2S,4S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-fluoro-N-(3-methylphenyl)pyrrolidine-1-carboxamide
CID 110876140
(2S,4S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(3-ethylphenyl)-4-fluoropyrrolidine-1-carboxamide
CID 110876130
(5S)-1-(benzenesulfonyl)-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrrolidin-2-one
CID 92751778
[(2R)-1-(2,5-dichlorobenzoyl)pyrrolidin-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 51937265
[(2S,4S)-1-(4-bromophenyl)sulfonyl-4-fluoropyrrolidin-2-yl]-piperidin-1-ylmethanone
CID 110876154
(2S)-1-(3-chlorophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 45290955
[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 16801815
(2S,4S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(2-ethoxyphenyl)-4-fluoropyrrolidine-1-carboxamide
CID 110876105
3-chloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-fluorophenyl]benzamide
CID 18892858

Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-1-(3-chlorophenyl)sulfonyl-4-fluoropyrrolidin-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The IUPAC name of [(2S,4S)-1-(3-chlorophenyl)sulfonyl-4-fluoropyrrolidin-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 110876077) is [(2S,4S)-1-(3-chlorophenyl)sulfonyl-4-fluoropyrrolidin-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.
What is the SMILES notation for [(2S,4S)-1-(3-chlorophenyl)sulfonyl-4-fluoropyrrolidin-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The canonical SMILES for [(2S,4S)-1-(3-chlorophenyl)sulfonyl-4-fluoropyrrolidin-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is O=C([C@@H]1C[C@H](F)CN1S(=O)(=O)c1cccc(Cl)c1)N1CCc2ccccc2C1.
What is the InChIKey of [(2S,4S)-1-(3-chlorophenyl)sulfonyl-4-fluoropyrrolidin-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The InChIKey is MVLVAYOSMBPTLD-HKUYNNGSSA-N. The full InChI is InChI=1S/C20H20ClFN2O3S/c21-16-6-3-7-18(10-16)28(26,27)24-13-17(22)11-19(24)20(25)23-9-8-14-4-1-2-5-15(14)12-23/h1-7,10,17,19H,8-9,11-13H2/t17-,19-/m0/s1.
What are the key properties of [(2S,4S)-1-(3-chlorophenyl)sulfonyl-4-fluoropyrrolidin-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
[(2S,4S)-1-(3-chlorophenyl)sulfonyl-4-fluoropyrrolidin-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 422.91 g/mol, XLogP of 3.03, 3 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)sulfonyl-4-fluoropyrrolidin-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 110876077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).