2,5-dichloro-N-[2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide

C20H16Cl2N2O3S2 — CID 16944088

IUPAC2,5-dichloro-N-[2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide
SMILESO=C(c1cccs1)N1CCc2ccc(NS(=O)(=O)c3cc(Cl)ccc3Cl)cc2C1
InChIInChI=1S/C20H16Cl2N2O3S2/c21-15-4-6-17(22)19(11-15)29(26,27)23-16-5-3-13-7-8-24(12-14(13)10-16)20(25)18-2-1-9-28-18/h1-6,9-11,23H,7-8,12H2
InChIKeyNURYPGGVFKLTHA-UHFFFAOYSA-N
MW467.40 g/mol
LogP5.05
Rot. Bonds4

About 2,5-dichloro-N-[2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide

2,5-dichloro-N-[2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide (PubChem CID 16944088) has the molecular formula C20H16Cl2N2O3S2 and a molecular weight of 467.40 g/mol. Its IUPAC name is 2,5-dichloro-N-[2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide.

Molecular Properties

Compound Name2,5-dichloro-N-[2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide
PubChem CID16944088
Molecular FormulaC20H16Cl2N2O3S2
Molecular Weight467.40 g/mol
Exact Mass466.00
IUPAC Name2,5-dichloro-N-[2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide
SMILESO=C(c1cccs1)N1CCc2ccc(NS(=O)(=O)c3cc(Cl)ccc3Cl)cc2C1
InChIInChI=1S/C20H16Cl2N2O3S2/c21-15-4-6-17(22)19(11-15)29(26,27)23-16-5-3-13-7-8-24(12-14(13)10-16)20(25)18-2-1-9-28-18/h1-6,9-11,23H,7-8,12H2
InChIKeyNURYPGGVFKLTHA-UHFFFAOYSA-N
XLogP5.05
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.40
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2,5-dichloro-N-[2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide with MolForge

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Related Compounds

2,4-difluoro-N-[2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide
CID 16944116
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2,5-dichlorobenzenesulfonamide
CID 16943714
2,5-dichloro-N-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide
CID 16943996
4-fluoro-3-methyl-N-[2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide
CID 16944128
3-chloro-4-methoxy-N-[2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide
CID 16944144
N-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-5-chloro-2-methylbenzenesulfonamide
CID 16944316
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-chlorobenzenesulfonamide
CID 16943710
N-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)thiophene-2-sulfonamide
CID 16944267
N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2,5-dichlorobenzenesulfonamide
CID 16926451
1-(4-methoxyphenyl)-N-[2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]methanesulfonamide
CID 16944165
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-chlorobenzenesulfonamide
CID 12811353
N-(1-acetyl-2,3-dihydroindol-5-yl)-2,5-dichlorobenzenesulfonamide
CID 42388553

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-[2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide?
The IUPAC name of 2,5-dichloro-N-[2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide (CID 16944088) is 2,5-dichloro-N-[2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide.
What is the SMILES notation for 2,5-dichloro-N-[2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide?
The canonical SMILES for 2,5-dichloro-N-[2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide is O=C(c1cccs1)N1CCc2ccc(NS(=O)(=O)c3cc(Cl)ccc3Cl)cc2C1.
What is the InChIKey of 2,5-dichloro-N-[2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide?
The InChIKey is NURYPGGVFKLTHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2N2O3S2/c21-15-4-6-17(22)19(11-15)29(26,27)23-16-5-3-13-7-8-24(12-14(13)10-16)20(25)18-2-1-9-28-18/h1-6,9-11,23H,7-8,12H2.
What are the key properties of 2,5-dichloro-N-[2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide?
2,5-dichloro-N-[2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide has a molecular weight of 467.40 g/mol, XLogP of 5.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-N-[2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide is sourced from PubChem (CID 16944088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).