N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-3-fluoro-4-methoxybenzenesulfonamide

C22H23FN2O3S2 — CID 16933349

IUPACN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-3-fluoro-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCC(c2ccsc2)N2CCc3ccccc3C2)cc1F
InChIInChI=1S/C22H23FN2O3S2/c1-28-22-7-6-19(12-20(22)23)30(26,27)24-13-21(18-9-11-29-15-18)25-10-8-16-4-2-3-5-17(16)14-25/h2-7,9,11-12,15,21,24H,8,10,13-14H2,1H3
InChIKeyZIHLYGQBHAAIMR-UHFFFAOYSA-N
MW446.57 g/mol
LogP3.97
Rot. Bonds7

About N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-3-fluoro-4-methoxybenzenesulfonamide

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-3-fluoro-4-methoxybenzenesulfonamide (PubChem CID 16933349) has the molecular formula C22H23FN2O3S2 and a molecular weight of 446.57 g/mol. Its IUPAC name is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-3-fluoro-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-3-fluoro-4-methoxybenzenesulfonamide
PubChem CID16933349
Molecular FormulaC22H23FN2O3S2
Molecular Weight446.57 g/mol
Exact Mass446.11
IUPAC NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-3-fluoro-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCC(c2ccsc2)N2CCc3ccccc3C2)cc1F
InChIInChI=1S/C22H23FN2O3S2/c1-28-22-7-6-19(12-20(22)23)30(26,27)24-13-21(18-9-11-29-15-18)25-10-8-16-4-2-3-5-17(16)14-25/h2-7,9,11-12,15,21,24H,8,10,13-14H2,1H3
InChIKeyZIHLYGQBHAAIMR-UHFFFAOYSA-N
XLogP3.97
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-3-fluoro-4-methoxybenzenesulfonamide with MolForge

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Related Compounds

N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-[2-(methanesulfonamido)ethyl]-4-methoxybenzenesulfonamide
CID 44296678
N-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-methoxybenzenesulfonamide
CID 16812940
N-(2-(3,4-dihydroisoquinolin-2(1H)-yl)-2-(thiophen-2-yl)ethyl)-2,5-dimethoxybenzenesulfonamide
CID 16830247
N-[[4-[4-(butylaminomethyl)phenyl]thiophen-2-yl]methyl]-N-cyclopentyl-4-methoxybenzenesulfonamide
CID 53316699
N-[2-[[1-[1-(3-fluorophenyl)cyclobutyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethyl]thiophene-2-sulfonamide
CID 66868931
N-(2-(azepan-1-yl)-2-(thiophen-3-yl)ethyl)-3-fluoro-4-methoxybenzenesulfonamide
CID 16933249
CID 134802898
CID 134802898
5-fluoro-2-methoxy-N-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)-2-(thiophen-2-yl)ethyl]benzene-1-sulfonamide
CID 16812906
4-methoxy-N-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)-2-(thiophen-2-yl)ethyl]benzene-1-sulfonamide
CID 16823132
3-fluoro-4-methoxy-N-((1-(thiophen-2-ylmethyl)piperidin-4-yl)methyl)benzenesulfonamide
CID 16888291
4-ethoxy-3-fluoro-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]benzenesulfonamide
CID 16888328
4-ethoxy-3-fluoro-N-(2-(4-methylpiperazin-1-yl)-2-(thiophen-3-yl)ethyl)benzenesulfonamide
CID 16932992

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-3-fluoro-4-methoxybenzenesulfonamide?
The IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-3-fluoro-4-methoxybenzenesulfonamide (CID 16933349) is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-3-fluoro-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-3-fluoro-4-methoxybenzenesulfonamide?
The canonical SMILES for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-3-fluoro-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)NCC(c2ccsc2)N2CCc3ccccc3C2)cc1F.
What is the InChIKey of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-3-fluoro-4-methoxybenzenesulfonamide?
The InChIKey is ZIHLYGQBHAAIMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O3S2/c1-28-22-7-6-19(12-20(22)23)30(26,27)24-13-21(18-9-11-29-15-18)25-10-8-16-4-2-3-5-17(16)14-25/h2-7,9,11-12,15,21,24H,8,10,13-14H2,1H3.
What are the key properties of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-3-fluoro-4-methoxybenzenesulfonamide?
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-3-fluoro-4-methoxybenzenesulfonamide has a molecular weight of 446.57 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-3-fluoro-4-methoxybenzenesulfonamide is sourced from PubChem (CID 16933349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).