2,5-dibromo-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)thiophene-3-sulfonamide

C13H12Br2N2O2S2 — CID 63900723

IUPAC2,5-dibromo-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)thiophene-3-sulfonamide
SMILESO=S(=O)(Nc1ccc2c(c1)CNCC2)c1cc(Br)sc1Br
InChIInChI=1S/C13H12Br2N2O2S2/c14-12-6-11(13(15)20-12)21(18,19)17-10-2-1-8-3-4-16-7-9(8)5-10/h1-2,5-6,16-17H,3-4,7H2
InChIKeyFIYZYZLZVNMDTI-UHFFFAOYSA-N
MW452.19 g/mol
LogP3.72
Rot. Bonds3

About 2,5-dibromo-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)thiophene-3-sulfonamide

2,5-dibromo-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)thiophene-3-sulfonamide (PubChem CID 63900723) has the molecular formula C13H12Br2N2O2S2 and a molecular weight of 452.19 g/mol. Its IUPAC name is 2,5-dibromo-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)thiophene-3-sulfonamide.

Molecular Properties

Compound Name2,5-dibromo-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)thiophene-3-sulfonamide
PubChem CID63900723
Molecular FormulaC13H12Br2N2O2S2
Molecular Weight452.19 g/mol
Exact Mass449.87
IUPAC Name2,5-dibromo-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)thiophene-3-sulfonamide
SMILESO=S(=O)(Nc1ccc2c(c1)CNCC2)c1cc(Br)sc1Br
InChIInChI=1S/C13H12Br2N2O2S2/c14-12-6-11(13(15)20-12)21(18,19)17-10-2-1-8-3-4-16-7-9(8)5-10/h1-2,5-6,16-17H,3-4,7H2
InChIKeyFIYZYZLZVNMDTI-UHFFFAOYSA-N
XLogP3.72
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.19
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)propane-2-sulfonamide
CID 63902148
2-methyl-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1,3-thiazole-5-sulfonamide
CID 103415147
N-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1-benzothiophene-3-sulfonamide;hydrochloride
CID 67984061
N-(4-bromophenyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
CID 12606928
4-chloro-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)benzenesulfonamide
CID 20547448
2,5-dibromo-N-[4-(methylamino)phenyl]thiophene-3-sulfonamide
CID 43604086
4-methyl-2-oxo-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)-3H-1,3-thiazole-5-sulfonamide
CID 63901970
N-(4-bromophenyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide;hydrochloride
CID 12606929
N-(3,4-dimethylphenyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide;hydrochloride
CID 12606933
N-(1,2,3,4-tetrahydroisoquinolin-7-yl)cyclopentanesulfonamide
CID 105361396
N-(1,2,3,4-tetrahydroisoquinolin-6-yl)-1-benzothiophene-3-sulfonamide;hydrochloride
CID 67984145
3,5-dimethyl-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1H-pyrazole-4-sulfonamide
CID 63901960

Frequently Asked Questions

What is the IUPAC name of 2,5-dibromo-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)thiophene-3-sulfonamide?
The IUPAC name of 2,5-dibromo-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)thiophene-3-sulfonamide (CID 63900723) is 2,5-dibromo-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)thiophene-3-sulfonamide.
What is the SMILES notation for 2,5-dibromo-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)thiophene-3-sulfonamide?
The canonical SMILES for 2,5-dibromo-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)thiophene-3-sulfonamide is O=S(=O)(Nc1ccc2c(c1)CNCC2)c1cc(Br)sc1Br.
What is the InChIKey of 2,5-dibromo-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)thiophene-3-sulfonamide?
The InChIKey is FIYZYZLZVNMDTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Br2N2O2S2/c14-12-6-11(13(15)20-12)21(18,19)17-10-2-1-8-3-4-16-7-9(8)5-10/h1-2,5-6,16-17H,3-4,7H2.
What are the key properties of 2,5-dibromo-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)thiophene-3-sulfonamide?
2,5-dibromo-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)thiophene-3-sulfonamide has a molecular weight of 452.19 g/mol, XLogP of 3.72, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibromo-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)thiophene-3-sulfonamide is sourced from PubChem (CID 63900723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).