[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone

C25H27N3O3S2 — CID 17443470

IUPAC[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone
SMILESO=C(c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1)N1CCN(Cc2cccs2)CC1
InChIInChI=1S/C25H27N3O3S2/c29-25(27-14-12-26(13-15-27)19-23-8-4-16-32-23)21-7-3-9-24(17-21)33(30,31)28-11-10-20-5-1-2-6-22(20)18-28/h1-9,16-17H,10-15,18-19H2
InChIKeyOCRAKQNBMWIVID-UHFFFAOYSA-N
MW481.64 g/mol
LogP3.45
Rot. Bonds5

About [3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone

[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone (PubChem CID 17443470) has the molecular formula C25H27N3O3S2 and a molecular weight of 481.64 g/mol. Its IUPAC name is [3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone
PubChem CID17443470
Molecular FormulaC25H27N3O3S2
Molecular Weight481.64 g/mol
Exact Mass481.15
IUPAC Name[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone
SMILESO=C(c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1)N1CCN(Cc2cccs2)CC1
InChIInChI=1S/C25H27N3O3S2/c29-25(27-14-12-26(13-15-27)19-23-8-4-16-32-23)21-7-3-9-24(17-21)33(30,31)28-11-10-20-5-1-2-6-22(20)18-28/h1-9,16-17H,10-15,18-19H2
InChIKeyOCRAKQNBMWIVID-UHFFFAOYSA-N
XLogP3.45
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.64
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(thiophen-2-ylmethyl)benzamide
CID 35864868
[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)phenyl]-morpholin-4-ylmethanone
CID 46585758
[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-(4-phenylmethoxypiperidin-1-yl)methanone
CID 41485264
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N,N-diethylbenzamide
CID 17418791
N,N-dimethyl-4-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]benzenesulfonamide
CID 30507275
[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-(2-methylpiperidin-1-yl)methanone
CID 51145477
4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(thiophen-2-ylmethyl)thiophene-2-carboxamide
CID 6503837
(3-morpholin-4-ylsulfonylphenyl)-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone
CID 2542470
(3-pyrrolidin-1-ylsulfonylphenyl)-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone
CID 9181425
[4-(benzenesulfonyl)piperazin-1-yl]-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]methanone
CID 55339492
[2-(methylamino)-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
CID 8664295
N-tert-butyl-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide
CID 109064983

Frequently Asked Questions

What is the IUPAC name of [3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone?
The IUPAC name of [3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone (CID 17443470) is [3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone.
What is the SMILES notation for [3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone?
The canonical SMILES for [3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone is O=C(c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1)N1CCN(Cc2cccs2)CC1.
What is the InChIKey of [3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone?
The InChIKey is OCRAKQNBMWIVID-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O3S2/c29-25(27-14-12-26(13-15-27)19-23-8-4-16-32-23)21-7-3-9-24(17-21)33(30,31)28-11-10-20-5-1-2-6-22(20)18-28/h1-9,16-17H,10-15,18-19H2.
What are the key properties of [3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone?
[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone has a molecular weight of 481.64 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 17443470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).