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

C23H26N2O4S2 — CID 16830246

IUPACN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-3,4-dimethoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCC(c2cccs2)N2CCc3ccccc3C2)cc1OC
InChIInChI=1S/C23H26N2O4S2/c1-28-21-10-9-19(14-22(21)29-2)31(26,27)24-15-20(23-8-5-13-30-23)25-12-11-17-6-3-4-7-18(17)16-25/h3-10,13-14,20,24H,11-12,15-16H2,1-2H3
InChIKeyAKFIVKQXPYOPDO-UHFFFAOYSA-N
MW458.61 g/mol
LogP3.84
Rot. Bonds8

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

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-3,4-dimethoxybenzenesulfonamide (PubChem CID 16830246) has the molecular formula C23H26N2O4S2 and a molecular weight of 458.61 g/mol. Its IUPAC name is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-3,4-dimethoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-3,4-dimethoxybenzenesulfonamide
PubChem CID16830246
Molecular FormulaC23H26N2O4S2
Molecular Weight458.61 g/mol
Exact Mass458.13
IUPAC NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-3,4-dimethoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCC(c2cccs2)N2CCc3ccccc3C2)cc1OC
InChIInChI=1S/C23H26N2O4S2/c1-28-21-10-9-19(14-22(21)29-2)31(26,27)24-15-20(23-8-5-13-30-23)25-12-11-17-6-3-4-7-18(17)16-25/h3-10,13-14,20,24H,11-12,15-16H2,1-2H3
InChIKeyAKFIVKQXPYOPDO-UHFFFAOYSA-N
XLogP3.84
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.61
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-3,4-dimethoxybenzenesulfonamide?
The IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-3,4-dimethoxybenzenesulfonamide (CID 16830246) is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-3,4-dimethoxybenzenesulfonamide.
What is the SMILES notation for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-3,4-dimethoxybenzenesulfonamide?
The canonical SMILES for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-3,4-dimethoxybenzenesulfonamide is COc1ccc(S(=O)(=O)NCC(c2cccs2)N2CCc3ccccc3C2)cc1OC.
What is the InChIKey of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-3,4-dimethoxybenzenesulfonamide?
The InChIKey is AKFIVKQXPYOPDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4S2/c1-28-21-10-9-19(14-22(21)29-2)31(26,27)24-15-20(23-8-5-13-30-23)25-12-11-17-6-3-4-7-18(17)16-25/h3-10,13-14,20,24H,11-12,15-16H2,1-2H3.
What are the key properties of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-3,4-dimethoxybenzenesulfonamide?
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-3,4-dimethoxybenzenesulfonamide has a molecular weight of 458.61 g/mol, XLogP of 3.84, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-3,4-dimethoxybenzenesulfonamide is sourced from PubChem (CID 16830246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).