3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-ethyl-4-methylbenzenesulfonamide

C19H22N2O3S — CID 17451861

IUPAC3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-ethyl-4-methylbenzenesulfonamide
SMILESCCNS(=O)(=O)c1ccc(C)c(C(=O)N2CCc3ccccc3C2)c1
InChIInChI=1S/C19H22N2O3S/c1-3-20-25(23,24)17-9-8-14(2)18(12-17)19(22)21-11-10-15-6-4-5-7-16(15)13-21/h4-9,12,20H,3,10-11,13H2,1-2H3
InChIKeyACCPUPQSEYGZKY-UHFFFAOYSA-N
MW358.46 g/mol
LogP2.49
Rot. Bonds4

About 3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-ethyl-4-methylbenzenesulfonamide

3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-ethyl-4-methylbenzenesulfonamide (PubChem CID 17451861) has the molecular formula C19H22N2O3S and a molecular weight of 358.46 g/mol. Its IUPAC name is 3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-ethyl-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-ethyl-4-methylbenzenesulfonamide
PubChem CID17451861
Molecular FormulaC19H22N2O3S
Molecular Weight358.46 g/mol
Exact Mass358.14
IUPAC Name3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-ethyl-4-methylbenzenesulfonamide
SMILESCCNS(=O)(=O)c1ccc(C)c(C(=O)N2CCc3ccccc3C2)c1
InChIInChI=1S/C19H22N2O3S/c1-3-20-25(23,24)17-9-8-14(2)18(12-17)19(22)21-11-10-15-6-4-5-7-16(15)13-21/h4-9,12,20H,3,10-11,13H2,1-2H3
InChIKeyACCPUPQSEYGZKY-UHFFFAOYSA-N
XLogP2.49
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-ethyl-4-methyl-3-(4-methylidenepiperidine-1-carbonyl)benzenesulfonamide
CID 52910564
N-ethyl-4-methyl-3-(piperidine-1-carbonyl)benzenesulfonamide
CID 27658634
3,4-dihydro-1H-isoquinolin-2-yl-(2-methyl-5-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 26532522
N-ethyl-4-methyl-3-(piperazine-1-carbonyl)benzenesulfonamide
CID 119400509
N-ethyl-3-(4-ethylpiperazine-1-carbonyl)-4-methylbenzenesulfonamide
CID 78782911
[5-(azepan-1-ylsulfonyl)-2-methylphenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 28590324
3-chloro-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-4-methylbenzenesulfonamide
CID 110371066
1-[5-(ethylsulfamoyl)-2-methylbenzoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 119257445
N-ethyl-4-methyl-3-[4-(methylaminomethyl)piperidine-1-carbonyl]benzenesulfonamide;hydrochloride
CID 119543123
3-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-N-ethyl-4-methylbenzenesulfonamide
CID 119635407
N-ethyl-4-methyl-3-(4-methyl-2-phenylpiperazine-1-carbonyl)benzenesulfonamide
CID 55532663
N-ethyl-3-[(2R)-2-ethylpiperidine-1-carbonyl]-4-methylbenzenesulfonamide
CID 34286430

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-ethyl-4-methylbenzenesulfonamide?
The IUPAC name of 3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-ethyl-4-methylbenzenesulfonamide (CID 17451861) is 3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-ethyl-4-methylbenzenesulfonamide.
What is the SMILES notation for 3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-ethyl-4-methylbenzenesulfonamide?
The canonical SMILES for 3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-ethyl-4-methylbenzenesulfonamide is CCNS(=O)(=O)c1ccc(C)c(C(=O)N2CCc3ccccc3C2)c1.
What is the InChIKey of 3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-ethyl-4-methylbenzenesulfonamide?
The InChIKey is ACCPUPQSEYGZKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3S/c1-3-20-25(23,24)17-9-8-14(2)18(12-17)19(22)21-11-10-15-6-4-5-7-16(15)13-21/h4-9,12,20H,3,10-11,13H2,1-2H3.
What are the key properties of 3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-ethyl-4-methylbenzenesulfonamide?
3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-ethyl-4-methylbenzenesulfonamide has a molecular weight of 358.46 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-ethyl-4-methylbenzenesulfonamide is sourced from PubChem (CID 17451861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).