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

C22H20ClFN2O4S2 — CID 16926307

IUPACN-[2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-5-fluoro-2-methylbenzenesulfonamide
SMILESCc1ccc(F)cc1S(=O)(=O)Nc1ccc2c(c1)CN(S(=O)(=O)c1ccc(Cl)cc1)CC2
InChIInChI=1S/C22H20ClFN2O4S2/c1-15-2-6-19(24)13-22(15)31(27,28)25-20-7-3-16-10-11-26(14-17(16)12-20)32(29,30)21-8-4-18(23)5-9-21/h2-9,12-13,25H,10-11,14H2,1H3
InChIKeyBWAHGJDWVHOTPF-UHFFFAOYSA-N
MW495.00 g/mol
LogP4.34
Rot. Bonds5

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

N-[2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-5-fluoro-2-methylbenzenesulfonamide (PubChem CID 16926307) has the molecular formula C22H20ClFN2O4S2 and a molecular weight of 495.00 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-5-fluoro-2-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-5-fluoro-2-methylbenzenesulfonamide
PubChem CID16926307
Molecular FormulaC22H20ClFN2O4S2
Molecular Weight495.00 g/mol
Exact Mass494.05
IUPAC NameN-[2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-5-fluoro-2-methylbenzenesulfonamide
SMILESCc1ccc(F)cc1S(=O)(=O)Nc1ccc2c(c1)CN(S(=O)(=O)c1ccc(Cl)cc1)CC2
InChIInChI=1S/C22H20ClFN2O4S2/c1-15-2-6-19(24)13-22(15)31(27,28)25-20-7-3-16-10-11-26(14-17(16)12-20)32(29,30)21-8-4-18(23)5-9-21/h2-9,12-13,25H,10-11,14H2,1H3
InChIKeyBWAHGJDWVHOTPF-UHFFFAOYSA-N
XLogP4.34
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.00
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-2,4,6-trimethylbenzenesulfonamide
CID 16926228
N-[2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-1-(4-fluorophenyl)methanesulfonamide
CID 16926314
N-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-4-methoxy-3-methylbenzenesulfonamide
CID 16926236
N-[2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-5-ethylthiophene-2-sulfonamide
CID 16926296
N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2,5-dichlorobenzenesulfonamide
CID 16926451
N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-chlorobenzenesulfonamide
CID 16926448
N-[2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-2-(4-fluorophenyl)acetamide
CID 16930392
5-methyl-N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]thiophene-2-sulfonamide
CID 16926187
4-chloro-N-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
CID 16930119
N-[4-[[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfamoyl]-3-methylphenyl]acetamide
CID 16926497
5-fluoro-N-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-methylbenzenesulfonamide
CID 16944032
N-(3-chloro-4-methylphenyl)-2,5-difluorobenzenesulfonamide
CID 9234950

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-5-fluoro-2-methylbenzenesulfonamide?
The IUPAC name of N-[2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-5-fluoro-2-methylbenzenesulfonamide (CID 16926307) is N-[2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-5-fluoro-2-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-5-fluoro-2-methylbenzenesulfonamide?
The canonical SMILES for N-[2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-5-fluoro-2-methylbenzenesulfonamide is Cc1ccc(F)cc1S(=O)(=O)Nc1ccc2c(c1)CN(S(=O)(=O)c1ccc(Cl)cc1)CC2.
What is the InChIKey of N-[2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-5-fluoro-2-methylbenzenesulfonamide?
The InChIKey is BWAHGJDWVHOTPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN2O4S2/c1-15-2-6-19(24)13-22(15)31(27,28)25-20-7-3-16-10-11-26(14-17(16)12-20)32(29,30)21-8-4-18(23)5-9-21/h2-9,12-13,25H,10-11,14H2,1H3.
What are the key properties of N-[2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-5-fluoro-2-methylbenzenesulfonamide?
N-[2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-5-fluoro-2-methylbenzenesulfonamide has a molecular weight of 495.00 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 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-fluoro-2-methylbenzenesulfonamide is sourced from PubChem (CID 16926307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).