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

C28H30N2O4S — CID 41485264

IUPAC[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-(4-phenylmethoxypiperidin-1-yl)methanone
SMILESO=C(c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1)N1CCC(OCc2ccccc2)CC1
InChIInChI=1S/C28H30N2O4S/c31-28(29-16-14-26(15-17-29)34-21-22-7-2-1-3-8-22)24-11-6-12-27(19-24)35(32,33)30-18-13-23-9-4-5-10-25(23)20-30/h1-12,19,26H,13-18,20-21H2
InChIKeyHTYGLMAQMBADNY-UHFFFAOYSA-N
MW490.63 g/mol
LogP4.26
Rot. Bonds6

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

[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-(4-phenylmethoxypiperidin-1-yl)methanone (PubChem CID 41485264) has the molecular formula C28H30N2O4S and a molecular weight of 490.63 g/mol. Its IUPAC name is [3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-(4-phenylmethoxypiperidin-1-yl)methanone.

Molecular Properties

Compound Name[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-(4-phenylmethoxypiperidin-1-yl)methanone
PubChem CID41485264
Molecular FormulaC28H30N2O4S
Molecular Weight490.63 g/mol
Exact Mass490.19
IUPAC Name[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-(4-phenylmethoxypiperidin-1-yl)methanone
SMILESO=C(c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1)N1CCC(OCc2ccccc2)CC1
InChIInChI=1S/C28H30N2O4S/c31-28(29-16-14-26(15-17-29)34-21-22-7-2-1-3-8-22)24-11-6-12-27(19-24)35(32,33)30-18-13-23-9-4-5-10-25(23)20-30/h1-12,19,26H,13-18,20-21H2
InChIKeyHTYGLMAQMBADNY-UHFFFAOYSA-N
XLogP4.26
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.63
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-(4-phenylmethoxypiperidin-1-yl)methanone with MolForge

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Related Compounds

[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-(2-methylpiperidin-1-yl)methanone
CID 51145477
[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone
CID 17443470
(4-phenylmethoxypiperidin-1-yl)-(3-pyrrol-1-ylphenyl)methanone
CID 55460591
[3-(trifluoromethyl)phenyl]methyl 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
CID 3574078
(3-nitrophenyl)methyl 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
CID 2715754
1-[3-(4-phenylmethoxypiperidine-1-carbonyl)phenyl]pyrrolidin-2-one
CID 51278700
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N,N-diethylbenzamide
CID 17418791
[4-(aminomethyl)phenyl]-(4-phenylmethoxypiperidin-1-yl)methanone;hydrochloride
CID 119275315
[3-(4-benzylpiperazin-1-yl)sulfonylphenyl]-(4-methylpiperidin-1-yl)methanone
CID 29262036
(2-benzamido-2-oxoethyl) 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
CID 35832115
(4-aminophenyl)-(4-phenylmethoxypiperidin-1-yl)methanone
CID 119697040
[2-(methylamino)-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
CID 8664295

Frequently Asked Questions

What is the IUPAC name of [3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-(4-phenylmethoxypiperidin-1-yl)methanone?
The IUPAC name of [3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-(4-phenylmethoxypiperidin-1-yl)methanone (CID 41485264) is [3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-(4-phenylmethoxypiperidin-1-yl)methanone.
What is the SMILES notation for [3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-(4-phenylmethoxypiperidin-1-yl)methanone?
The canonical SMILES for [3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-(4-phenylmethoxypiperidin-1-yl)methanone is O=C(c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1)N1CCC(OCc2ccccc2)CC1.
What is the InChIKey of [3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-(4-phenylmethoxypiperidin-1-yl)methanone?
The InChIKey is HTYGLMAQMBADNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O4S/c31-28(29-16-14-26(15-17-29)34-21-22-7-2-1-3-8-22)24-11-6-12-27(19-24)35(32,33)30-18-13-23-9-4-5-10-25(23)20-30/h1-12,19,26H,13-18,20-21H2.
What are the key properties of [3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-(4-phenylmethoxypiperidin-1-yl)methanone?
[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-(4-phenylmethoxypiperidin-1-yl)methanone has a molecular weight of 490.63 g/mol, XLogP of 4.26, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-(4-phenylmethoxypiperidin-1-yl)methanone is sourced from PubChem (CID 41485264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).