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

C21H21ClN2O2S2 — CID 16933325

IUPAC2-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]benzenesulfonamide
SMILESO=S(=O)(NCC(c1ccsc1)N1CCc2ccccc2C1)c1ccccc1Cl
InChIInChI=1S/C21H21ClN2O2S2/c22-19-7-3-4-8-21(19)28(25,26)23-13-20(18-10-12-27-15-18)24-11-9-16-5-1-2-6-17(16)14-24/h1-8,10,12,15,20,23H,9,11,13-14H2
InChIKeyPIWMTQDPWAPVNY-UHFFFAOYSA-N
MW433.00 g/mol
LogP4.48
Rot. Bonds6

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

2-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]benzenesulfonamide (PubChem CID 16933325) has the molecular formula C21H21ClN2O2S2 and a molecular weight of 433.00 g/mol. Its IUPAC name is 2-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]benzenesulfonamide
PubChem CID16933325
Molecular FormulaC21H21ClN2O2S2
Molecular Weight433.00 g/mol
Exact Mass432.07
IUPAC Name2-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]benzenesulfonamide
SMILESO=S(=O)(NCC(c1ccsc1)N1CCc2ccccc2C1)c1ccccc1Cl
InChIInChI=1S/C21H21ClN2O2S2/c22-19-7-3-4-8-21(19)28(25,26)23-13-20(18-10-12-27-15-18)24-11-9-16-5-1-2-6-17(16)14-24/h1-8,10,12,15,20,23H,9,11,13-14H2
InChIKeyPIWMTQDPWAPVNY-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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]benzenesulfonamide?
The IUPAC name of 2-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]benzenesulfonamide (CID 16933325) is 2-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]benzenesulfonamide.
What is the SMILES notation for 2-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]benzenesulfonamide?
The canonical SMILES for 2-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]benzenesulfonamide is O=S(=O)(NCC(c1ccsc1)N1CCc2ccccc2C1)c1ccccc1Cl.
What is the InChIKey of 2-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]benzenesulfonamide?
The InChIKey is PIWMTQDPWAPVNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O2S2/c22-19-7-3-4-8-21(19)28(25,26)23-13-20(18-10-12-27-15-18)24-11-9-16-5-1-2-6-17(16)14-24/h1-8,10,12,15,20,23H,9,11,13-14H2.
What are the key properties of 2-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]benzenesulfonamide?
2-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 2-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]benzenesulfonamide is sourced from PubChem (CID 16933325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).