3,4-dihydro-1H-isoquinolin-2-yl-(2-methyl-5-pyrrolidin-1-ylsulfonylphenyl)methanone

C21H24N2O3S — CID 26532522

IUPAC3,4-dihydro-1H-isoquinolin-2-yl-(2-methyl-5-pyrrolidin-1-ylsulfonylphenyl)methanone
SMILESCc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C21H24N2O3S/c1-16-8-9-19(27(25,26)23-11-4-5-12-23)14-20(16)21(24)22-13-10-17-6-2-3-7-18(17)15-22/h2-3,6-9,14H,4-5,10-13,15H2,1H3
InChIKeyKUNBCCIYQVOCHI-UHFFFAOYSA-N
MW384.50 g/mol
LogP2.98
Rot. Bonds3

About 3,4-dihydro-1H-isoquinolin-2-yl-(2-methyl-5-pyrrolidin-1-ylsulfonylphenyl)methanone

3,4-dihydro-1H-isoquinolin-2-yl-(2-methyl-5-pyrrolidin-1-ylsulfonylphenyl)methanone (PubChem CID 26532522) has the molecular formula C21H24N2O3S and a molecular weight of 384.50 g/mol. Its IUPAC name is 3,4-dihydro-1H-isoquinolin-2-yl-(2-methyl-5-pyrrolidin-1-ylsulfonylphenyl)methanone.

Molecular Properties

Compound Name3,4-dihydro-1H-isoquinolin-2-yl-(2-methyl-5-pyrrolidin-1-ylsulfonylphenyl)methanone
PubChem CID26532522
Molecular FormulaC21H24N2O3S
Molecular Weight384.50 g/mol
Exact Mass384.15
IUPAC Name3,4-dihydro-1H-isoquinolin-2-yl-(2-methyl-5-pyrrolidin-1-ylsulfonylphenyl)methanone
SMILESCc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C21H24N2O3S/c1-16-8-9-19(27(25,26)23-11-4-5-12-23)14-20(16)21(24)22-13-10-17-6-2-3-7-18(17)15-22/h2-3,6-9,14H,4-5,10-13,15H2,1H3
InChIKeyKUNBCCIYQVOCHI-UHFFFAOYSA-N
XLogP2.98
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[5-(azepan-1-ylsulfonyl)-2-methylphenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 28590324
azepan-1-yl-(2-methyl-5-piperidin-1-ylsulfonylphenyl)methanone
CID 2344798
3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-ethyl-4-methylbenzenesulfonamide
CID 17451861
(2-fluorophenyl)-(7-pyrrolidin-1-ylsulfonyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 110644446
[2-chloro-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-pyrrolidin-1-ylmethanone
CID 18108567
[5-(azepan-1-ylsulfonyl)-2-methylphenyl]-(4-phenylpiperazin-1-yl)methanone
CID 28590325
3,4-dihydro-1H-isoquinolin-2-yl-[1-(3-fluoro-4-methylphenyl)sulfonylpiperidin-4-yl]methanone
CID 39633947
(2-methyl-5-piperidin-1-ylsulfonylphenyl)-[4-(2-phenylethyl)piperazin-1-yl]methanone
CID 24554716
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(2-methyl-5-piperidin-1-ylsulfonylphenyl)methanone
CID 9296320
2-methyl-5-piperidin-1-ylsulfonylbenzoyl chloride
CID 20982783
[5-(4-ethylpiperazin-4-ium-1-yl)sulfonyl-2-methylphenyl]-piperidin-1-ylmethanone
CID 8707645
[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-(2-methyl-5-piperidin-1-ylsulfonylphenyl)methanone
CID 55821933

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-(2-methyl-5-pyrrolidin-1-ylsulfonylphenyl)methanone?
The IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-(2-methyl-5-pyrrolidin-1-ylsulfonylphenyl)methanone (CID 26532522) is 3,4-dihydro-1H-isoquinolin-2-yl-(2-methyl-5-pyrrolidin-1-ylsulfonylphenyl)methanone.
What is the SMILES notation for 3,4-dihydro-1H-isoquinolin-2-yl-(2-methyl-5-pyrrolidin-1-ylsulfonylphenyl)methanone?
The canonical SMILES for 3,4-dihydro-1H-isoquinolin-2-yl-(2-methyl-5-pyrrolidin-1-ylsulfonylphenyl)methanone is Cc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)N1CCc2ccccc2C1.
What is the InChIKey of 3,4-dihydro-1H-isoquinolin-2-yl-(2-methyl-5-pyrrolidin-1-ylsulfonylphenyl)methanone?
The InChIKey is KUNBCCIYQVOCHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3S/c1-16-8-9-19(27(25,26)23-11-4-5-12-23)14-20(16)21(24)22-13-10-17-6-2-3-7-18(17)15-22/h2-3,6-9,14H,4-5,10-13,15H2,1H3.
What are the key properties of 3,4-dihydro-1H-isoquinolin-2-yl-(2-methyl-5-pyrrolidin-1-ylsulfonylphenyl)methanone?
3,4-dihydro-1H-isoquinolin-2-yl-(2-methyl-5-pyrrolidin-1-ylsulfonylphenyl)methanone has a molecular weight of 384.50 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-1H-isoquinolin-2-yl-(2-methyl-5-pyrrolidin-1-ylsulfonylphenyl)methanone is sourced from PubChem (CID 26532522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).