N-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-2,4,6-trimethylbenzenesulfonamide

C24H25FN2O4S2 — CID 16926228

IUPACN-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-2,4,6-trimethylbenzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)Nc2ccc3c(c2)CN(S(=O)(=O)c2ccc(F)cc2)CC3)c(C)c1
InChIInChI=1S/C24H25FN2O4S2/c1-16-12-17(2)24(18(3)13-16)32(28,29)26-22-7-4-19-10-11-27(15-20(19)14-22)33(30,31)23-8-5-21(25)6-9-23/h4-9,12-14,26H,10-11,15H2,1-3H3
InChIKeyOFTIPJRERMVVHP-UHFFFAOYSA-N
MW488.61 g/mol
LogP4.30
Rot. Bonds5

About N-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-2,4,6-trimethylbenzenesulfonamide

N-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-2,4,6-trimethylbenzenesulfonamide (PubChem CID 16926228) has the molecular formula C24H25FN2O4S2 and a molecular weight of 488.61 g/mol. Its IUPAC name is N-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-2,4,6-trimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-2,4,6-trimethylbenzenesulfonamide
PubChem CID16926228
Molecular FormulaC24H25FN2O4S2
Molecular Weight488.61 g/mol
Exact Mass488.12
IUPAC NameN-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-2,4,6-trimethylbenzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)Nc2ccc3c(c2)CN(S(=O)(=O)c2ccc(F)cc2)CC3)c(C)c1
InChIInChI=1S/C24H25FN2O4S2/c1-16-12-17(2)24(18(3)13-16)32(28,29)26-22-7-4-19-10-11-27(15-20(19)14-22)33(30,31)23-8-5-21(25)6-9-23/h4-9,12-14,26H,10-11,15H2,1-3H3
InChIKeyOFTIPJRERMVVHP-UHFFFAOYSA-N
XLogP4.30
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.61
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-2,4,6-trimethylbenzenesulfonamide?
The IUPAC name of N-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-2,4,6-trimethylbenzenesulfonamide (CID 16926228) is N-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-2,4,6-trimethylbenzenesulfonamide.
What is the SMILES notation for N-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-2,4,6-trimethylbenzenesulfonamide?
The canonical SMILES for N-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-2,4,6-trimethylbenzenesulfonamide is Cc1cc(C)c(S(=O)(=O)Nc2ccc3c(c2)CN(S(=O)(=O)c2ccc(F)cc2)CC3)c(C)c1.
What is the InChIKey of N-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-2,4,6-trimethylbenzenesulfonamide?
The InChIKey is OFTIPJRERMVVHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN2O4S2/c1-16-12-17(2)24(18(3)13-16)32(28,29)26-22-7-4-19-10-11-27(15-20(19)14-22)33(30,31)23-8-5-21(25)6-9-23/h4-9,12-14,26H,10-11,15H2,1-3H3.
What are the key properties of N-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-2,4,6-trimethylbenzenesulfonamide?
N-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-2,4,6-trimethylbenzenesulfonamide has a molecular weight of 488.61 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-7-yl]-2,4,6-trimethylbenzenesulfonamide is sourced from PubChem (CID 16926228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).