2,5-dichloro-N-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]benzamide

C23H20Cl2N2O4S — CID 16930498

IUPAC2,5-dichloro-N-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
SMILESCOc1ccc(S(=O)(=O)N2CCc3ccc(NC(=O)c4cc(Cl)ccc4Cl)cc3C2)cc1
InChIInChI=1S/C23H20Cl2N2O4S/c1-31-19-5-7-20(8-6-19)32(29,30)27-11-10-15-2-4-18(12-16(15)14-27)26-23(28)21-13-17(24)3-9-22(21)25/h2-9,12-13H,10-11,14H2,1H3,(H,26,28)
InChIKeyYAIHETGKQPIKET-UHFFFAOYSA-N
MW491.40 g/mol
LogP5.00
Rot. Bonds5

About 2,5-dichloro-N-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]benzamide

2,5-dichloro-N-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]benzamide (PubChem CID 16930498) has the molecular formula C23H20Cl2N2O4S and a molecular weight of 491.40 g/mol. Its IUPAC name is 2,5-dichloro-N-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]benzamide.

Molecular Properties

Compound Name2,5-dichloro-N-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
PubChem CID16930498
Molecular FormulaC23H20Cl2N2O4S
Molecular Weight491.40 g/mol
Exact Mass490.05
IUPAC Name2,5-dichloro-N-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
SMILESCOc1ccc(S(=O)(=O)N2CCc3ccc(NC(=O)c4cc(Cl)ccc4Cl)cc3C2)cc1
InChIInChI=1S/C23H20Cl2N2O4S/c1-31-19-5-7-20(8-6-19)32(29,30)27-11-10-15-2-4-18(12-16(15)14-27)26-23(28)21-13-17(24)3-9-22(21)25/h2-9,12-13H,10-11,14H2,1H3,(H,26,28)
InChIKeyYAIHETGKQPIKET-UHFFFAOYSA-N
XLogP5.00
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.40
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-2-methoxy-N-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
CID 16930486
2,5-dichloro-N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
CID 16930158
N-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-2-methylbenzamide
CID 16930459
2-(4-methoxyphenyl)-N-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]acetamide
CID 16930454
2-methoxy-N-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]acetamide
CID 16930520
N-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-3-methylbenzamide
CID 16930540
2-chloro-N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
CID 16930176
N-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-4-propylbenzamide
CID 16930505
4-chloro-N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
CID 16930119
2-chloro-N-(3-chloro-4-methoxyphenyl)-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide
CID 16546265
3-methoxy-N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
CID 16930174
2-(4-ethoxyphenoxy)-N-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]acetamide
CID 16930561

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]benzamide?
The IUPAC name of 2,5-dichloro-N-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]benzamide (CID 16930498) is 2,5-dichloro-N-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]benzamide.
What is the SMILES notation for 2,5-dichloro-N-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]benzamide?
The canonical SMILES for 2,5-dichloro-N-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]benzamide is COc1ccc(S(=O)(=O)N2CCc3ccc(NC(=O)c4cc(Cl)ccc4Cl)cc3C2)cc1.
What is the InChIKey of 2,5-dichloro-N-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]benzamide?
The InChIKey is YAIHETGKQPIKET-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2N2O4S/c1-31-19-5-7-20(8-6-19)32(29,30)27-11-10-15-2-4-18(12-16(15)14-27)26-23(28)21-13-17(24)3-9-22(21)25/h2-9,12-13H,10-11,14H2,1H3,(H,26,28).
What are the key properties of 2,5-dichloro-N-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]benzamide?
2,5-dichloro-N-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]benzamide has a molecular weight of 491.40 g/mol, XLogP of 5.00, 5 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-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]benzamide is sourced from PubChem (CID 16930498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).