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

C22H26N2O3S — CID 51145477

IUPAC[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-(2-methylpiperidin-1-yl)methanone
SMILESCC1CCCCN1C(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1
InChIInChI=1S/C22H26N2O3S/c1-17-7-4-5-13-24(17)22(25)19-10-6-11-21(15-19)28(26,27)23-14-12-18-8-2-3-9-20(18)16-23/h2-3,6,8-11,15,17H,4-5,7,12-14,16H2,1H3
InChIKeyUTCZSNRLLGSDLN-UHFFFAOYSA-N
MW398.53 g/mol
LogP3.45
Rot. Bonds3

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

[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-(2-methylpiperidin-1-yl)methanone (PubChem CID 51145477) has the molecular formula C22H26N2O3S and a molecular weight of 398.53 g/mol. Its IUPAC name is [3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-(2-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-(2-methylpiperidin-1-yl)methanone
PubChem CID51145477
Molecular FormulaC22H26N2O3S
Molecular Weight398.53 g/mol
Exact Mass398.17
IUPAC Name[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-(2-methylpiperidin-1-yl)methanone
SMILESCC1CCCCN1C(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1
InChIInChI=1S/C22H26N2O3S/c1-17-7-4-5-13-24(17)22(25)19-10-6-11-21(15-19)28(26,27)23-14-12-18-8-2-3-9-20(18)16-23/h2-3,6,8-11,15,17H,4-5,7,12-14,16H2,1H3
InChIKeyUTCZSNRLLGSDLN-UHFFFAOYSA-N
XLogP3.45
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(2S)-2-methylpiperidin-1-yl]-(3-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 8502448
N,N-dimethyl-3-[(2S)-2-methylpiperidine-1-carbonyl]benzenesulfonamide
CID 8502446
N-tert-butyl-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide
CID 109064983
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N,N-diethylbenzamide
CID 17418791
N-ethyl-3-[(2S)-2-methylpiperidine-1-carbonyl]benzenesulfonamide
CID 93232744
(2R)-1-[3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoyl]piperidine-2-carboxylic acid
CID 40809123
[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-(4-phenylmethoxypiperidin-1-yl)methanone
CID 41485264
(2R)-1-[3-(2-methylpiperidin-1-yl)sulfonylbenzoyl]pyrrolidine-2-carboxylic acid
CID 119371631
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
CID 7042915
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
CID 2553434
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4-ethylsulfonylphenyl)benzamide
CID 30841105
N-cyclopropyl-3-(2-methylpyrrolidine-1-carbonyl)benzenesulfonamide
CID 154839161

Frequently Asked Questions

What is the IUPAC name of [3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-(2-methylpiperidin-1-yl)methanone?
The IUPAC name of [3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-(2-methylpiperidin-1-yl)methanone (CID 51145477) is [3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-(2-methylpiperidin-1-yl)methanone.
What is the SMILES notation for [3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-(2-methylpiperidin-1-yl)methanone?
The canonical SMILES for [3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-(2-methylpiperidin-1-yl)methanone is CC1CCCCN1C(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1.
What is the InChIKey of [3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-(2-methylpiperidin-1-yl)methanone?
The InChIKey is UTCZSNRLLGSDLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3S/c1-17-7-4-5-13-24(17)22(25)19-10-6-11-21(15-19)28(26,27)23-14-12-18-8-2-3-9-20(18)16-23/h2-3,6,8-11,15,17H,4-5,7,12-14,16H2,1H3.
What are the key properties of [3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-(2-methylpiperidin-1-yl)methanone?
[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-(2-methylpiperidin-1-yl)methanone has a molecular weight of 398.53 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-(2-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 51145477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).