[(3S)-1-(5-bromothiophen-2-yl)sulfonylpiperidin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone

C19H21BrN2O3S2 — CID 41123423

IUPAC[(3S)-1-(5-bromothiophen-2-yl)sulfonylpiperidin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESO=C([C@H]1CCCN(S(=O)(=O)c2ccc(Br)s2)C1)N1CCc2ccccc2C1
InChIInChI=1S/C19H21BrN2O3S2/c20-17-7-8-18(26-17)27(24,25)22-10-3-6-16(13-22)19(23)21-11-9-14-4-1-2-5-15(14)12-21/h1-2,4-5,7-8,16H,3,6,9-13H2/t16-/m0/s1
InChIKeyKVSVACGJBHQHSI-INIZCTEOSA-N
MW469.43 g/mol
LogP3.50
Rot. Bonds3

About [(3S)-1-(5-bromothiophen-2-yl)sulfonylpiperidin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone

[(3S)-1-(5-bromothiophen-2-yl)sulfonylpiperidin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 41123423) has the molecular formula C19H21BrN2O3S2 and a molecular weight of 469.43 g/mol. Its IUPAC name is [(3S)-1-(5-bromothiophen-2-yl)sulfonylpiperidin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.

Molecular Properties

Compound Name[(3S)-1-(5-bromothiophen-2-yl)sulfonylpiperidin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
PubChem CID41123423
Molecular FormulaC19H21BrN2O3S2
Molecular Weight469.43 g/mol
Exact Mass468.02
IUPAC Name[(3S)-1-(5-bromothiophen-2-yl)sulfonylpiperidin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESO=C([C@H]1CCCN(S(=O)(=O)c2ccc(Br)s2)C1)N1CCc2ccccc2C1
InChIInChI=1S/C19H21BrN2O3S2/c20-17-7-8-18(26-17)27(24,25)22-10-3-6-16(13-22)19(23)21-11-9-14-4-1-2-5-15(14)12-21/h1-2,4-5,7-8,16H,3,6,9-13H2/t16-/m0/s1
InChIKeyKVSVACGJBHQHSI-INIZCTEOSA-N
XLogP3.50
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.43
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(3S)-1-(5-bromothiophen-2-yl)sulfonylpiperidin-3-yl]-(2,3-dihydroindol-1-yl)methanone
CID 40782946
[(3R)-1-(5-bromothiophen-2-yl)sulfonylpiperidin-3-yl]-[(2R)-2-methylmorpholin-4-yl]methanone
CID 25490243
3,4-dihydro-1H-isoquinolin-2-yl-[1-[[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidin-3-yl]methanone
CID 53079172
ethyl 4-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 46336052
ethyl (3S)-1-(5-bromothiophen-2-yl)sulfonylpiperidine-3-carboxylate
CID 1319201
ethyl (3R)-1-(5-bromothiophen-2-yl)sulfonylpiperidine-3-carboxylate
CID 1319204
1-(5-bromothiophen-2-yl)sulfonyl-N-(2-hydroxyethyl)piperidine-3-carboxamide
CID 78838767
7-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]sulfonyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 46282242
N-(4-acetamidophenyl)-1-(5-bromothiophen-2-yl)sulfonylpiperidine-3-carboxamide
CID 24629349
(3S)-1-(5-bromothiophen-2-yl)sulfonylpyrrolidine-3-carboxylic acid
CID 94917781
1-(5-bromothiophen-2-yl)sulfonyl-N-(2-tert-butylphenyl)piperidine-3-carboxamide
CID 24630317
(3R)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide
CID 38554962

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-(5-bromothiophen-2-yl)sulfonylpiperidin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The IUPAC name of [(3S)-1-(5-bromothiophen-2-yl)sulfonylpiperidin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 41123423) is [(3S)-1-(5-bromothiophen-2-yl)sulfonylpiperidin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.
What is the SMILES notation for [(3S)-1-(5-bromothiophen-2-yl)sulfonylpiperidin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The canonical SMILES for [(3S)-1-(5-bromothiophen-2-yl)sulfonylpiperidin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is O=C([C@H]1CCCN(S(=O)(=O)c2ccc(Br)s2)C1)N1CCc2ccccc2C1.
What is the InChIKey of [(3S)-1-(5-bromothiophen-2-yl)sulfonylpiperidin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The InChIKey is KVSVACGJBHQHSI-INIZCTEOSA-N. The full InChI is InChI=1S/C19H21BrN2O3S2/c20-17-7-8-18(26-17)27(24,25)22-10-3-6-16(13-22)19(23)21-11-9-14-4-1-2-5-15(14)12-21/h1-2,4-5,7-8,16H,3,6,9-13H2/t16-/m0/s1.
What are the key properties of [(3S)-1-(5-bromothiophen-2-yl)sulfonylpiperidin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
[(3S)-1-(5-bromothiophen-2-yl)sulfonylpiperidin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 469.43 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-(5-bromothiophen-2-yl)sulfonylpiperidin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 41123423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).