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

C21H21ClN2O2S2 — CID 16933323

IUPAC3-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]benzenesulfonamide
SMILESO=S(=O)(NCC(c1ccsc1)N1CCc2ccccc2C1)c1cccc(Cl)c1
InChIInChI=1S/C21H21ClN2O2S2/c22-19-6-3-7-20(12-19)28(25,26)23-13-21(18-9-11-27-15-18)24-10-8-16-4-1-2-5-17(16)14-24/h1-7,9,11-12,15,21,23H,8,10,13-14H2
InChIKeyBEJGLOBKXMVTHB-UHFFFAOYSA-N
MW433.00 g/mol
LogP4.48
Rot. Bonds6

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

3-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]benzenesulfonamide (PubChem CID 16933323) has the molecular formula C21H21ClN2O2S2 and a molecular weight of 433.00 g/mol. Its IUPAC name is 3-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]benzenesulfonamide
PubChem CID16933323
Molecular FormulaC21H21ClN2O2S2
Molecular Weight433.00 g/mol
Exact Mass432.07
IUPAC Name3-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]benzenesulfonamide
SMILESO=S(=O)(NCC(c1ccsc1)N1CCc2ccccc2C1)c1cccc(Cl)c1
InChIInChI=1S/C21H21ClN2O2S2/c22-19-6-3-7-20(12-19)28(25,26)23-13-21(18-9-11-27-15-18)24-10-8-16-4-1-2-5-17(16)14-24/h1-7,9,11-12,15,21,23H,8,10,13-14H2
InChIKeyBEJGLOBKXMVTHB-UHFFFAOYSA-N
XLogP4.48
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.00
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]benzenesulfonamide?
The IUPAC name of 3-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]benzenesulfonamide (CID 16933323) is 3-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]benzenesulfonamide?
The canonical SMILES for 3-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]benzenesulfonamide is O=S(=O)(NCC(c1ccsc1)N1CCc2ccccc2C1)c1cccc(Cl)c1.
What is the InChIKey of 3-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]benzenesulfonamide?
The InChIKey is BEJGLOBKXMVTHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O2S2/c22-19-6-3-7-20(12-19)28(25,26)23-13-21(18-9-11-27-15-18)24-10-8-16-4-1-2-5-17(16)14-24/h1-7,9,11-12,15,21,23H,8,10,13-14H2.
What are the key properties of 3-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]benzenesulfonamide?
3-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]benzenesulfonamide has a molecular weight of 433.00 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]benzenesulfonamide is sourced from PubChem (CID 16933323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).