N-[2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-5-ethylthiophene-2-sulfonamide

C21H21ClN2O4S3 — CID 16926296

IUPACN-[2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-5-ethylthiophene-2-sulfonamide
SMILESCCc1ccc(S(=O)(=O)Nc2ccc3c(c2)CN(S(=O)(=O)c2ccc(Cl)cc2)CC3)s1
InChIInChI=1S/C21H21ClN2O4S3/c1-2-19-7-10-21(29-19)30(25,26)23-18-6-3-15-11-12-24(14-16(15)13-18)31(27,28)20-8-4-17(22)5-9-20/h3-10,13,23H,2,11-12,14H2,1H3
InChIKeyGLGGYPWFYFQGLX-UHFFFAOYSA-N
MW497.06 g/mol
LogP4.51
Rot. Bonds6

About N-[2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-5-ethylthiophene-2-sulfonamide

N-[2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-5-ethylthiophene-2-sulfonamide (PubChem CID 16926296) has the molecular formula C21H21ClN2O4S3 and a molecular weight of 497.06 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-5-ethylthiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-5-ethylthiophene-2-sulfonamide
PubChem CID16926296
Molecular FormulaC21H21ClN2O4S3
Molecular Weight497.06 g/mol
Exact Mass496.04
IUPAC NameN-[2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-5-ethylthiophene-2-sulfonamide
SMILESCCc1ccc(S(=O)(=O)Nc2ccc3c(c2)CN(S(=O)(=O)c2ccc(Cl)cc2)CC3)s1
InChIInChI=1S/C21H21ClN2O4S3/c1-2-19-7-10-21(29-19)30(25,26)23-18-6-3-15-11-12-24(14-16(15)13-18)31(27,28)20-8-4-17(22)5-9-20/h3-10,13,23H,2,11-12,14H2,1H3
InChIKeyGLGGYPWFYFQGLX-UHFFFAOYSA-N
XLogP4.51
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.06
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-methyl-N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]thiophene-2-sulfonamide
CID 16926187
N-[2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-5-fluoro-2-methylbenzenesulfonamide
CID 16926307
N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2,5-dichlorobenzenesulfonamide
CID 16926451
N-[2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-1-(4-fluorophenyl)methanesulfonamide
CID 16926314
N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-chlorobenzenesulfonamide
CID 16926448
N-(3,5-dichlorophenyl)-5-ethylthiophene-2-sulfonamide
CID 113098917
5-ethyl-N-[1-(2-methylpropanoyl)-2,3-dihydroindol-5-yl]thiophene-2-sulfonamide
CID 110358472
4-chloro-N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
CID 16930119
2-(4-chlorophenoxy)-N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]acetamide
CID 16930122
1-(4-chlorophenyl)-N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)methanesulfonamide
CID 16926614
N-[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-3-methylbenzenesulfonamide
CID 16926329
N-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-2,4,6-trimethylbenzenesulfonamide
CID 16926228

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-5-ethylthiophene-2-sulfonamide?
The IUPAC name of N-[2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-5-ethylthiophene-2-sulfonamide (CID 16926296) is N-[2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-5-ethylthiophene-2-sulfonamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-5-ethylthiophene-2-sulfonamide?
The canonical SMILES for N-[2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-5-ethylthiophene-2-sulfonamide is CCc1ccc(S(=O)(=O)Nc2ccc3c(c2)CN(S(=O)(=O)c2ccc(Cl)cc2)CC3)s1.
What is the InChIKey of N-[2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-5-ethylthiophene-2-sulfonamide?
The InChIKey is GLGGYPWFYFQGLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O4S3/c1-2-19-7-10-21(29-19)30(25,26)23-18-6-3-15-11-12-24(14-16(15)13-18)31(27,28)20-8-4-17(22)5-9-20/h3-10,13,23H,2,11-12,14H2,1H3.
What are the key properties of N-[2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-5-ethylthiophene-2-sulfonamide?
N-[2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-5-ethylthiophene-2-sulfonamide has a molecular weight of 497.06 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-5-ethylthiophene-2-sulfonamide is sourced from PubChem (CID 16926296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).