2,4-dimethoxy-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide

C21H22N2O6S3 — CID 16926395

IUPAC2,4-dimethoxy-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccc3c(c2)CN(S(=O)(=O)c2cccs2)CC3)c(OC)c1
InChIInChI=1S/C21H22N2O6S3/c1-28-18-7-8-20(19(13-18)29-2)31(24,25)22-17-6-5-15-9-10-23(14-16(15)12-17)32(26,27)21-4-3-11-30-21/h3-8,11-13,22H,9-10,14H2,1-2H3
InChIKeyWIRSDWZYJONSLP-UHFFFAOYSA-N
MW494.62 g/mol
LogP3.31
Rot. Bonds7

About 2,4-dimethoxy-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide

2,4-dimethoxy-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide (PubChem CID 16926395) has the molecular formula C21H22N2O6S3 and a molecular weight of 494.62 g/mol. Its IUPAC name is 2,4-dimethoxy-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide.

Molecular Properties

Compound Name2,4-dimethoxy-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide
PubChem CID16926395
Molecular FormulaC21H22N2O6S3
Molecular Weight494.62 g/mol
Exact Mass494.06
IUPAC Name2,4-dimethoxy-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccc3c(c2)CN(S(=O)(=O)c2cccs2)CC3)c(OC)c1
InChIInChI=1S/C21H22N2O6S3/c1-28-18-7-8-20(19(13-18)29-2)31(24,25)22-17-6-5-15-9-10-23(14-16(15)12-17)32(26,27)21-4-3-11-30-21/h3-8,11-13,22H,9-10,14H2,1-2H3
InChIKeyWIRSDWZYJONSLP-UHFFFAOYSA-N
XLogP3.31
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.62
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-fluoro-4-methoxy-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide
CID 16926385
2,4-dimethoxy-N-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)benzenesulfonamide
CID 27441200
4-methoxy-2-methyl-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide
CID 16926119
2,4-dimethoxy-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide
CID 16943836
3,4-dimethyl-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
CID 16930637
1-(2-methylphenyl)-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)methanesulfonamide
CID 16926421
2-(4-tert-butylphenoxy)-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)acetamide
CID 16930653
3,3-dimethyl-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)butanamide
CID 16930643
4-tert-butyl-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
CID 16930664
N-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-3-methylbenzenesulfonamide
CID 16926329
N-[4,5-dichloro-2-[(2,4-dimethoxyphenyl)sulfonylamino]phenyl]thiophene-2-sulfonamide
CID 57382707
N-(3,4-dimethylphenyl)-2,4-dimethoxybenzenesulfonamide
CID 19683549

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethoxy-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide?
The IUPAC name of 2,4-dimethoxy-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide (CID 16926395) is 2,4-dimethoxy-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide.
What is the SMILES notation for 2,4-dimethoxy-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide?
The canonical SMILES for 2,4-dimethoxy-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide is COc1ccc(S(=O)(=O)Nc2ccc3c(c2)CN(S(=O)(=O)c2cccs2)CC3)c(OC)c1.
What is the InChIKey of 2,4-dimethoxy-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide?
The InChIKey is WIRSDWZYJONSLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O6S3/c1-28-18-7-8-20(19(13-18)29-2)31(24,25)22-17-6-5-15-9-10-23(14-16(15)12-17)32(26,27)21-4-3-11-30-21/h3-8,11-13,22H,9-10,14H2,1-2H3.
What are the key properties of 2,4-dimethoxy-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide?
2,4-dimethoxy-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide has a molecular weight of 494.62 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethoxy-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide is sourced from PubChem (CID 16926395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).