3-(benzenesulfonyl)-N-[4-(7-chloro-3,4-dihydroisoquinolin-1-yl)-2-methoxyphenyl]thiophene-2-sulfonamide

C26H21ClN2O5S3 — CID 22640445

IUPAC3-(benzenesulfonyl)-N-[4-(7-chloro-3,4-dihydroisoquinolin-1-yl)-2-methoxyphenyl]thiophene-2-sulfonamide
SMILESCOc1cc(C2=NCCc3ccc(Cl)cc32)ccc1NS(=O)(=O)c1sccc1S(=O)(=O)c1ccccc1
InChIInChI=1S/C26H21ClN2O5S3/c1-34-23-15-18(25-21-16-19(27)9-7-17(21)11-13-28-25)8-10-22(23)29-37(32,33)26-24(12-14-35-26)36(30,31)20-5-3-2-4-6-20/h2-10,12,14-16,29H,11,13H2,1H3
InChIKeyIVBSKRXMVMKVLR-UHFFFAOYSA-N
MW573.12 g/mol
LogP5.44
Rot. Bonds7

About 3-(benzenesulfonyl)-N-[4-(7-chloro-3,4-dihydroisoquinolin-1-yl)-2-methoxyphenyl]thiophene-2-sulfonamide

3-(benzenesulfonyl)-N-[4-(7-chloro-3,4-dihydroisoquinolin-1-yl)-2-methoxyphenyl]thiophene-2-sulfonamide (PubChem CID 22640445) has the molecular formula C26H21ClN2O5S3 and a molecular weight of 573.12 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-N-[4-(7-chloro-3,4-dihydroisoquinolin-1-yl)-2-methoxyphenyl]thiophene-2-sulfonamide.

Molecular Properties

Compound Name3-(benzenesulfonyl)-N-[4-(7-chloro-3,4-dihydroisoquinolin-1-yl)-2-methoxyphenyl]thiophene-2-sulfonamide
PubChem CID22640445
Molecular FormulaC26H21ClN2O5S3
Molecular Weight573.12 g/mol
Exact Mass572.03
IUPAC Name3-(benzenesulfonyl)-N-[4-(7-chloro-3,4-dihydroisoquinolin-1-yl)-2-methoxyphenyl]thiophene-2-sulfonamide
SMILESCOc1cc(C2=NCCc3ccc(Cl)cc32)ccc1NS(=O)(=O)c1sccc1S(=O)(=O)c1ccccc1
InChIInChI=1S/C26H21ClN2O5S3/c1-34-23-15-18(25-21-16-19(27)9-7-17(21)11-13-28-25)8-10-22(23)29-37(32,33)26-24(12-14-35-26)36(30,31)20-5-3-2-4-6-20/h2-10,12,14-16,29H,11,13H2,1H3
InChIKeyIVBSKRXMVMKVLR-UHFFFAOYSA-N
XLogP5.44
TPSA101.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.12
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-(benzenesulfonyl)-N-[4-(7-chloro-3,4-dihydroisoquinolin-1-yl)-2-methoxyphenyl]thiophene-2-sulfonamide with MolForge

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Related Compounds

3-(benzenesulfonyl)-N-[4-(3,4-dihydroisoquinolin-1-yl)phenyl]thiophene-2-sulfonamide
CID 22640453
3-[(5-chloro-2-methoxyphenyl)sulfamoyl]thiophene-2-carboxylic acid
CID 43235705
3-[(4-chloro-2-methoxyphenyl)sulfonylamino]thiophene-2-carboxylic acid
CID 43443083
3,5-dichloro-2-hydroxy-N-(2-methoxy-4-phenylphenyl)benzenesulfonamide
CID 146545964
N-[4-(3,4-dihydroisoquinolin-1-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide
CID 22640653
7-chloro-1-(3-nitrophenyl)-3,4-dihydroisoquinoline
CID 22640620
2-chloro-N-(5-chloro-2-methoxyphenyl)benzenesulfonamide
CID 4816687
3-chloro-5-(3,4-dimethoxyphenyl)-7H-benzo[d][2]benzazepine
CID 10067304
N-(4-chloro-2,5-dimethoxyphenyl)benzenesulfonamide
CID 710996
N-[2-(benzenesulfonyl)-4-chlorophenyl]-3,5-dimethyl-1-benzothiophene-2-sulfonamide
CID 118074437
3-[(4-chloro-2-methylphenyl)sulfamoyl]thiophene-2-carboxylic acid
CID 43235706
N-[4-(3,4-dihydroisoquinolin-1-yl)phenyl]-2,6-difluorobenzenesulfonamide
CID 22640501

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-N-[4-(7-chloro-3,4-dihydroisoquinolin-1-yl)-2-methoxyphenyl]thiophene-2-sulfonamide?
The IUPAC name of 3-(benzenesulfonyl)-N-[4-(7-chloro-3,4-dihydroisoquinolin-1-yl)-2-methoxyphenyl]thiophene-2-sulfonamide (CID 22640445) is 3-(benzenesulfonyl)-N-[4-(7-chloro-3,4-dihydroisoquinolin-1-yl)-2-methoxyphenyl]thiophene-2-sulfonamide.
What is the SMILES notation for 3-(benzenesulfonyl)-N-[4-(7-chloro-3,4-dihydroisoquinolin-1-yl)-2-methoxyphenyl]thiophene-2-sulfonamide?
The canonical SMILES for 3-(benzenesulfonyl)-N-[4-(7-chloro-3,4-dihydroisoquinolin-1-yl)-2-methoxyphenyl]thiophene-2-sulfonamide is COc1cc(C2=NCCc3ccc(Cl)cc32)ccc1NS(=O)(=O)c1sccc1S(=O)(=O)c1ccccc1.
What is the InChIKey of 3-(benzenesulfonyl)-N-[4-(7-chloro-3,4-dihydroisoquinolin-1-yl)-2-methoxyphenyl]thiophene-2-sulfonamide?
The InChIKey is IVBSKRXMVMKVLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClN2O5S3/c1-34-23-15-18(25-21-16-19(27)9-7-17(21)11-13-28-25)8-10-22(23)29-37(32,33)26-24(12-14-35-26)36(30,31)20-5-3-2-4-6-20/h2-10,12,14-16,29H,11,13H2,1H3.
What are the key properties of 3-(benzenesulfonyl)-N-[4-(7-chloro-3,4-dihydroisoquinolin-1-yl)-2-methoxyphenyl]thiophene-2-sulfonamide?
3-(benzenesulfonyl)-N-[4-(7-chloro-3,4-dihydroisoquinolin-1-yl)-2-methoxyphenyl]thiophene-2-sulfonamide has a molecular weight of 573.12 g/mol, XLogP of 5.44, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-N-[4-(7-chloro-3,4-dihydroisoquinolin-1-yl)-2-methoxyphenyl]thiophene-2-sulfonamide is sourced from PubChem (CID 22640445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).