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

C20H19FN2O5S3 — CID 16926385

IUPAC3-fluoro-4-methoxy-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)cc1F
InChIInChI=1S/C20H19FN2O5S3/c1-28-19-7-6-17(12-18(19)21)30(24,25)22-16-5-4-14-8-9-23(13-15(14)11-16)31(26,27)20-3-2-10-29-20/h2-7,10-12,22H,8-9,13H2,1H3
InChIKeyWHUDCPLORSIHIF-UHFFFAOYSA-N
MW482.58 g/mol
LogP3.44
Rot. Bonds6

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

3-fluoro-4-methoxy-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide (PubChem CID 16926385) has the molecular formula C20H19FN2O5S3 and a molecular weight of 482.58 g/mol. Its IUPAC name is 3-fluoro-4-methoxy-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-4-methoxy-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide
PubChem CID16926385
Molecular FormulaC20H19FN2O5S3
Molecular Weight482.58 g/mol
Exact Mass482.04
IUPAC Name3-fluoro-4-methoxy-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)cc1F
InChIInChI=1S/C20H19FN2O5S3/c1-28-19-7-6-17(12-18(19)21)30(24,25)22-16-5-4-14-8-9-23(13-15(14)11-16)31(26,27)20-3-2-10-29-20/h2-7,10-12,22H,8-9,13H2,1H3
InChIKeyWHUDCPLORSIHIF-UHFFFAOYSA-N
XLogP3.44
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.58
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2,4-dimethoxy-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide
CID 16926395
N-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-4-methoxy-3-methylbenzenesulfonamide
CID 16926236
3-fluoro-4-methoxy-N-[1-(thiophene-2-carbonyl)-3,4-dihydro-2H-quinolin-7-yl]benzenesulfonamide
CID 27443773
4-ethoxy-3-fluoro-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide
CID 16926702
3,4-dimethoxy-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide
CID 16926631
N-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-3-methylbenzenesulfonamide
CID 16926329
1-(2-methylphenyl)-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)methanesulfonamide
CID 16926421
3-chloro-4-methoxy-N-[2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide
CID 16944144
4-methoxy-3-methyl-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide
CID 16926652
3,4-dimethyl-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
CID 16930637
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

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-methoxy-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide?
The IUPAC name of 3-fluoro-4-methoxy-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide (CID 16926385) is 3-fluoro-4-methoxy-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide.
What is the SMILES notation for 3-fluoro-4-methoxy-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide?
The canonical SMILES for 3-fluoro-4-methoxy-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)cc1F.
What is the InChIKey of 3-fluoro-4-methoxy-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide?
The InChIKey is WHUDCPLORSIHIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN2O5S3/c1-28-19-7-6-17(12-18(19)21)30(24,25)22-16-5-4-14-8-9-23(13-15(14)11-16)31(26,27)20-3-2-10-29-20/h2-7,10-12,22H,8-9,13H2,1H3.
What are the key properties of 3-fluoro-4-methoxy-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide?
3-fluoro-4-methoxy-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide has a molecular weight of 482.58 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-methoxy-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide is sourced from PubChem (CID 16926385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).