N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-5-fluoro-2-methoxybenzenesulfonamide

C22H23FN2O3S2 — CID 16812906

IUPACN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-5-fluoro-2-methoxybenzenesulfonamide
SMILESCOc1ccc(F)cc1S(=O)(=O)NCC(c1cccs1)N1CCc2ccccc2C1
InChIInChI=1S/C22H23FN2O3S2/c1-28-20-9-8-18(23)13-22(20)30(26,27)24-14-19(21-7-4-12-29-21)25-11-10-16-5-2-3-6-17(16)15-25/h2-9,12-13,19,24H,10-11,14-15H2,1H3
InChIKeyPBEMKKAOSOHBBD-UHFFFAOYSA-N
MW446.57 g/mol
LogP3.97
Rot. Bonds7

About N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-5-fluoro-2-methoxybenzenesulfonamide

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-5-fluoro-2-methoxybenzenesulfonamide (PubChem CID 16812906) 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-2-ylethyl]-5-fluoro-2-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-5-fluoro-2-methoxybenzenesulfonamide
PubChem CID16812906
Molecular FormulaC22H23FN2O3S2
Molecular Weight446.57 g/mol
Exact Mass446.11
IUPAC NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-5-fluoro-2-methoxybenzenesulfonamide
SMILESCOc1ccc(F)cc1S(=O)(=O)NCC(c1cccs1)N1CCc2ccccc2C1
InChIInChI=1S/C22H23FN2O3S2/c1-28-20-9-8-18(23)13-22(20)30(26,27)24-14-19(21-7-4-12-29-21)25-11-10-16-5-2-3-6-17(16)15-25/h2-9,12-13,19,24H,10-11,14-15H2,1H3
InChIKeyPBEMKKAOSOHBBD-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

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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]-5-fluoro-2-methoxybenzenesulfonamide?
The IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-5-fluoro-2-methoxybenzenesulfonamide (CID 16812906) is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-5-fluoro-2-methoxybenzenesulfonamide.
What is the SMILES notation for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-5-fluoro-2-methoxybenzenesulfonamide?
The canonical SMILES for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-5-fluoro-2-methoxybenzenesulfonamide is COc1ccc(F)cc1S(=O)(=O)NCC(c1cccs1)N1CCc2ccccc2C1.
What is the InChIKey of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-5-fluoro-2-methoxybenzenesulfonamide?
The InChIKey is PBEMKKAOSOHBBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O3S2/c1-28-20-9-8-18(23)13-22(20)30(26,27)24-14-19(21-7-4-12-29-21)25-11-10-16-5-2-3-6-17(16)15-25/h2-9,12-13,19,24H,10-11,14-15H2,1H3.
What are the key properties of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-5-fluoro-2-methoxybenzenesulfonamide?
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-5-fluoro-2-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-2-ylethyl]-5-fluoro-2-methoxybenzenesulfonamide is sourced from PubChem (CID 16812906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).