N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2,5-dichlorobenzenesulfonamide

C21H18Cl2N2O4S2 — CID 16926451

IUPACN-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2,5-dichlorobenzenesulfonamide
SMILESO=S(=O)(Nc1ccc2c(c1)CN(S(=O)(=O)c1ccccc1)CC2)c1cc(Cl)ccc1Cl
InChIInChI=1S/C21H18Cl2N2O4S2/c22-17-7-9-20(23)21(13-17)30(26,27)24-18-8-6-15-10-11-25(14-16(15)12-18)31(28,29)19-4-2-1-3-5-19/h1-9,12-13,24H,10-11,14H2
InChIKeyNDBAYMQQYQVDGL-UHFFFAOYSA-N
MW497.43 g/mol
LogP4.54
Rot. Bonds5

About N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2,5-dichlorobenzenesulfonamide

N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2,5-dichlorobenzenesulfonamide (PubChem CID 16926451) has the molecular formula C21H18Cl2N2O4S2 and a molecular weight of 497.43 g/mol. Its IUPAC name is N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2,5-dichlorobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2,5-dichlorobenzenesulfonamide
PubChem CID16926451
Molecular FormulaC21H18Cl2N2O4S2
Molecular Weight497.43 g/mol
Exact Mass496.01
IUPAC NameN-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2,5-dichlorobenzenesulfonamide
SMILESO=S(=O)(Nc1ccc2c(c1)CN(S(=O)(=O)c1ccccc1)CC2)c1cc(Cl)ccc1Cl
InChIInChI=1S/C21H18Cl2N2O4S2/c22-17-7-9-20(23)21(13-17)30(26,27)24-18-8-6-15-10-11-25(14-16(15)12-18)31(28,29)19-4-2-1-3-5-19/h1-9,12-13,24H,10-11,14H2
InChIKeyNDBAYMQQYQVDGL-UHFFFAOYSA-N
XLogP4.54
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.43
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-chlorobenzenesulfonamide
CID 16926448
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2,5-dichlorobenzenesulfonamide
CID 16943714
N-[4-[[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfamoyl]-3-methylphenyl]acetamide
CID 16926497
N-[2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-5-fluoro-2-methylbenzenesulfonamide
CID 16926307
3-chloro-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide
CID 16926060
N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3,4-dichlorobenzamide
CID 16930749
N-[2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-5-ethylthiophene-2-sulfonamide
CID 16926296
N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide
CID 16926546
2,5-dichloro-N-[2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide
CID 16944088
2,5-dichloro-N-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide
CID 16943996
N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-(4-chlorophenoxy)acetamide
CID 16930706
N-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-5-chloro-2-methylbenzenesulfonamide
CID 16944316

Frequently Asked Questions

What is the IUPAC name of N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2,5-dichlorobenzenesulfonamide?
The IUPAC name of N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2,5-dichlorobenzenesulfonamide (CID 16926451) is N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2,5-dichlorobenzenesulfonamide.
What is the SMILES notation for N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2,5-dichlorobenzenesulfonamide?
The canonical SMILES for N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2,5-dichlorobenzenesulfonamide is O=S(=O)(Nc1ccc2c(c1)CN(S(=O)(=O)c1ccccc1)CC2)c1cc(Cl)ccc1Cl.
What is the InChIKey of N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2,5-dichlorobenzenesulfonamide?
The InChIKey is NDBAYMQQYQVDGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2N2O4S2/c22-17-7-9-20(23)21(13-17)30(26,27)24-18-8-6-15-10-11-25(14-16(15)12-18)31(28,29)19-4-2-1-3-5-19/h1-9,12-13,24H,10-11,14H2.
What are the key properties of N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2,5-dichlorobenzenesulfonamide?
N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2,5-dichlorobenzenesulfonamide has a molecular weight of 497.43 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2,5-dichlorobenzenesulfonamide is sourced from PubChem (CID 16926451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).