3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(thiophen-2-ylmethyl)benzamide

C21H20N2O3S2 — CID 35864868

IUPAC3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(thiophen-2-ylmethyl)benzamide
SMILESO=C(NCc1cccs1)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1
InChIInChI=1S/C21H20N2O3S2/c24-21(22-14-19-8-4-12-27-19)17-7-3-9-20(13-17)28(25,26)23-11-10-16-5-1-2-6-18(16)15-23/h1-9,12-13H,10-11,14-15H2,(H,22,24)
InChIKeyXYZMKVCKGQOWNH-UHFFFAOYSA-N
MW412.54 g/mol
LogP3.43
Rot. Bonds5

About 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(thiophen-2-ylmethyl)benzamide

3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(thiophen-2-ylmethyl)benzamide (PubChem CID 35864868) has the molecular formula C21H20N2O3S2 and a molecular weight of 412.54 g/mol. Its IUPAC name is 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(thiophen-2-ylmethyl)benzamide.

Molecular Properties

Compound Name3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(thiophen-2-ylmethyl)benzamide
PubChem CID35864868
Molecular FormulaC21H20N2O3S2
Molecular Weight412.54 g/mol
Exact Mass412.09
IUPAC Name3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(thiophen-2-ylmethyl)benzamide
SMILESO=C(NCc1cccs1)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1
InChIInChI=1S/C21H20N2O3S2/c24-21(22-14-19-8-4-12-27-19)17-7-3-9-20(13-17)28(25,26)23-11-10-16-5-1-2-6-18(16)15-23/h1-9,12-13H,10-11,14-15H2,(H,22,24)
InChIKeyXYZMKVCKGQOWNH-UHFFFAOYSA-N
XLogP3.43
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(thiophen-2-ylmethyl)thiophene-2-carboxamide
CID 6503837
[3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone
CID 17443470
N-butyl-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide
CID 26590878
3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(thiophen-2-ylmethyl)benzamide
CID 4800684
N-tert-butyl-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide
CID 109064983
3-[[[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)benzoyl]amino]methyl]-N-methylbenzamide
CID 32919519
3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)-N-(thiophen-3-ylmethyl)benzamide
CID 55688312
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide
CID 55340973
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N,N-diethylbenzamide
CID 17418791
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[(1-morpholin-4-ylcyclohexyl)methyl]benzamide
CID 2449881
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4-ethylsulfonylphenyl)benzamide
CID 30841105
3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]benzamide
CID 39695193

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(thiophen-2-ylmethyl)benzamide?
The IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(thiophen-2-ylmethyl)benzamide (CID 35864868) is 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(thiophen-2-ylmethyl)benzamide.
What is the SMILES notation for 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(thiophen-2-ylmethyl)benzamide?
The canonical SMILES for 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(thiophen-2-ylmethyl)benzamide is O=C(NCc1cccs1)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1.
What is the InChIKey of 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(thiophen-2-ylmethyl)benzamide?
The InChIKey is XYZMKVCKGQOWNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3S2/c24-21(22-14-19-8-4-12-27-19)17-7-3-9-20(13-17)28(25,26)23-11-10-16-5-1-2-6-18(16)15-23/h1-9,12-13H,10-11,14-15H2,(H,22,24).
What are the key properties of 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(thiophen-2-ylmethyl)benzamide?
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(thiophen-2-ylmethyl)benzamide has a molecular weight of 412.54 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(thiophen-2-ylmethyl)benzamide is sourced from PubChem (CID 35864868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).