[5-(azepan-1-ylsulfonyl)-2-methylphenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone

C23H28N2O3S — CID 28590324

IUPAC[5-(azepan-1-ylsulfonyl)-2-methylphenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESCc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C23H28N2O3S/c1-18-10-11-21(29(27,28)25-13-6-2-3-7-14-25)16-22(18)23(26)24-15-12-19-8-4-5-9-20(19)17-24/h4-5,8-11,16H,2-3,6-7,12-15,17H2,1H3
InChIKeyJSGLVLDXLFMPHX-UHFFFAOYSA-N
MW412.56 g/mol
LogP3.76
Rot. Bonds3

About [5-(azepan-1-ylsulfonyl)-2-methylphenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone

[5-(azepan-1-ylsulfonyl)-2-methylphenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 28590324) has the molecular formula C23H28N2O3S and a molecular weight of 412.56 g/mol. Its IUPAC name is [5-(azepan-1-ylsulfonyl)-2-methylphenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.

Molecular Properties

Compound Name[5-(azepan-1-ylsulfonyl)-2-methylphenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
PubChem CID28590324
Molecular FormulaC23H28N2O3S
Molecular Weight412.56 g/mol
Exact Mass412.18
IUPAC Name[5-(azepan-1-ylsulfonyl)-2-methylphenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESCc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C23H28N2O3S/c1-18-10-11-21(29(27,28)25-13-6-2-3-7-14-25)16-22(18)23(26)24-15-12-19-8-4-5-9-20(19)17-24/h4-5,8-11,16H,2-3,6-7,12-15,17H2,1H3
InChIKeyJSGLVLDXLFMPHX-UHFFFAOYSA-N
XLogP3.76
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [5-(azepan-1-ylsulfonyl)-2-methylphenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone with MolForge

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Related Compounds

3,4-dihydro-1H-isoquinolin-2-yl-(2-methyl-5-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 26532522
azepan-1-yl-(2-methyl-5-piperidin-1-ylsulfonylphenyl)methanone
CID 2344798
[5-(azepan-1-ylsulfonyl)-2-methylphenyl]-(4-phenylpiperazin-1-yl)methanone
CID 28590325
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
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
2-methyl-5-piperidin-1-ylsulfonylbenzoyl chloride
CID 20982783
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(2-methyl-5-piperidin-1-ylsulfonylphenyl)methanone
CID 9296320
[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 [5-(azepan-1-ylsulfonyl)-2-methylphenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The IUPAC name of [5-(azepan-1-ylsulfonyl)-2-methylphenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 28590324) is [5-(azepan-1-ylsulfonyl)-2-methylphenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.
What is the SMILES notation for [5-(azepan-1-ylsulfonyl)-2-methylphenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The canonical SMILES for [5-(azepan-1-ylsulfonyl)-2-methylphenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is Cc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)N1CCc2ccccc2C1.
What is the InChIKey of [5-(azepan-1-ylsulfonyl)-2-methylphenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The InChIKey is JSGLVLDXLFMPHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O3S/c1-18-10-11-21(29(27,28)25-13-6-2-3-7-14-25)16-22(18)23(26)24-15-12-19-8-4-5-9-20(19)17-24/h4-5,8-11,16H,2-3,6-7,12-15,17H2,1H3.
What are the key properties of [5-(azepan-1-ylsulfonyl)-2-methylphenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
[5-(azepan-1-ylsulfonyl)-2-methylphenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 412.56 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(azepan-1-ylsulfonyl)-2-methylphenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 28590324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).