2-[(4-chlorophenyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline

C16H16ClNO2S — CID 724077

IUPAC2-[(4-chlorophenyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline
SMILESO=S(=O)(Cc1ccc(Cl)cc1)N1CCc2ccccc2C1
InChIInChI=1S/C16H16ClNO2S/c17-16-7-5-13(6-8-16)12-21(19,20)18-10-9-14-3-1-2-4-15(14)11-18/h1-8H,9-12H2
InChIKeyQBNGXPVQBUBVMA-UHFFFAOYSA-N
MW321.83 g/mol
LogP3.23
Rot. Bonds3

About 2-[(4-chlorophenyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline

2-[(4-chlorophenyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 724077) has the molecular formula C16H16ClNO2S and a molecular weight of 321.83 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline
PubChem CID724077
Molecular FormulaC16H16ClNO2S
Molecular Weight321.83 g/mol
Exact Mass321.06
IUPAC Name2-[(4-chlorophenyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline
SMILESO=S(=O)(Cc1ccc(Cl)cc1)N1CCc2ccccc2C1
InChIInChI=1S/C16H16ClNO2S/c17-16-7-5-13(6-8-16)12-21(19,20)18-10-9-14-3-1-2-4-15(14)11-18/h1-8H,9-12H2
InChIKeyQBNGXPVQBUBVMA-UHFFFAOYSA-N
XLogP3.23
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.83
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(Benzylsulfonyl)-1,2,3,4-tetrahydroisoquinoline
CID 669275
N-(4-chlorobenzyl)-N-[2-(3,4-dihydro-2(1H)-isoquinolinyl)-2-oxoethyl]methanesulfonamide
CID 2304343
1-(Benzylsulfonyl)-4-(3-chlorobenzyl)piperazine
CID 9443406
1-Benzyl-4-[(3-chlorobenzyl)sulfonyl]piperazine
CID 17741018
2-(4-Chlorobenzyl)-6-(2-methylbenzyl)-1,2,6-thiadiazinane 1,1-dioxide
CID 20921560
2-(2-Phenylethenesulfonyl)-1,2,3,4-tetrahydroisoquinoline
CID 694380
N-[[1-[1-(4-chlorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl]propane-1-sulfonamide
CID 58246231
N-[[1-[2-(4-chlorophenyl)propan-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl]propane-1-sulfonamide
CID 58246384
1-(4-Chlorobenzyl)-4-(phenylsulfonyl)piperazine
CID 986205
1-Benzyl-4-[(4-chlorobenzyl)sulfonyl]piperazine
CID 2225570
2-(4-Chlorobenzyl)-1,2,3,4-tetrahydroisoquinoline
CID 22200132
5-(4-Chlorophenyl)-~{n}-[3-(3,4-Dihydro-1~{h}-Isoquinolin-2-Yl)propyl]-4-Methyl-1,1-Bis(Oxidanylidene)-1,2-Thiazol-3-Amine
CID 135809942

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-[(4-chlorophenyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline (CID 724077) is 2-[(4-chlorophenyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-[(4-chlorophenyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-[(4-chlorophenyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline is O=S(=O)(Cc1ccc(Cl)cc1)N1CCc2ccccc2C1.
What is the InChIKey of 2-[(4-chlorophenyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is QBNGXPVQBUBVMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO2S/c17-16-7-5-13(6-8-16)12-21(19,20)18-10-9-14-3-1-2-4-15(14)11-18/h1-8H,9-12H2.
What are the key properties of 2-[(4-chlorophenyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline?
2-[(4-chlorophenyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 321.83 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylsulfonyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 724077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).