N-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-6-oxohexyl]-4-methylbenzenesulfonamide

C22H28N2O3S — CID 10069593

IUPACN-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-6-oxohexyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCCCCC(=O)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C22H28N2O3S/c1-18-10-12-21(13-11-18)28(26,27)23-15-6-2-3-9-22(25)24-16-14-19-7-4-5-8-20(19)17-24/h4-5,7-8,10-13,23H,2-3,6,9,14-17H2,1H3
InChIKeyYWUGWTNMPRMKKP-UHFFFAOYSA-N
MW400.54 g/mol
LogP3.42
Rot. Bonds8

About N-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-6-oxohexyl]-4-methylbenzenesulfonamide

N-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-6-oxohexyl]-4-methylbenzenesulfonamide (PubChem CID 10069593) has the molecular formula C22H28N2O3S and a molecular weight of 400.54 g/mol. Its IUPAC name is N-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-6-oxohexyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-6-oxohexyl]-4-methylbenzenesulfonamide
PubChem CID10069593
Molecular FormulaC22H28N2O3S
Molecular Weight400.54 g/mol
Exact Mass400.18
IUPAC NameN-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-6-oxohexyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCCCCC(=O)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C22H28N2O3S/c1-18-10-12-21(13-11-18)28(26,27)23-15-6-2-3-9-22(25)24-16-14-19-7-4-5-8-20(19)17-24/h4-5,7-8,10-13,23H,2-3,6,9,14-17H2,1H3
InChIKeyYWUGWTNMPRMKKP-UHFFFAOYSA-N
XLogP3.42
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.54
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-4-fluorobenzenesulfonamide
CID 17192158
3-chloro-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-4-methylbenzenesulfonamide
CID 110371066
N'-methyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110946494
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-2-methoxy-5-methylbenzenesulfonamide
CID 110371060
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-ethylbenzenesulfonamide
CID 110370913
4-tert-butyl-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]benzenesulfonamide
CID 110370945
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-methylsulfonylbenzenesulfonamide;hydrochloride
CID 21092275
4-methyl-N-[4-(4-methylpiperidin-1-yl)-4-oxobutyl]benzenesulfonamide
CID 3160566
N-[4-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfamoyl]phenyl]acetamide
CID 110370938
N-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-4-methylbenzenesulfonamide
CID 2975267
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(4-methylphenyl)methanesulfonamide
CID 110370934
N-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-4-propan-2-ylbenzenesulfonamide;hydrochloride
CID 68967870

Frequently Asked Questions

What is the IUPAC name of N-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-6-oxohexyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-6-oxohexyl]-4-methylbenzenesulfonamide (CID 10069593) is N-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-6-oxohexyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-6-oxohexyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-6-oxohexyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCCCCCC(=O)N2CCc3ccccc3C2)cc1.
What is the InChIKey of N-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-6-oxohexyl]-4-methylbenzenesulfonamide?
The InChIKey is YWUGWTNMPRMKKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3S/c1-18-10-12-21(13-11-18)28(26,27)23-15-6-2-3-9-22(25)24-16-14-19-7-4-5-8-20(19)17-24/h4-5,7-8,10-13,23H,2-3,6,9,14-17H2,1H3.
What are the key properties of N-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-6-oxohexyl]-4-methylbenzenesulfonamide?
N-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-6-oxohexyl]-4-methylbenzenesulfonamide has a molecular weight of 400.54 g/mol, XLogP of 3.42, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-6-oxohexyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 10069593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).