N-[1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-(2-cyanopyrrol-1-yl)-1-oxobutan-2-yl]-2-bromo-4,6-difluorobenzenesulfonamide

C24H27BrF2N4O3S — CID 66988767

IUPACN-[1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-(2-cyanopyrrol-1-yl)-1-oxobutan-2-yl]-2-bromo-4,6-difluorobenzenesulfonamide
SMILESN#Cc1cccn1CCC(NS(=O)(=O)c1c(F)cc(F)cc1Br)C(=O)N1CCC2CCCCC2C1
InChIInChI=1S/C24H27BrF2N4O3S/c25-20-12-18(26)13-21(27)23(20)35(33,34)29-22(8-11-30-9-3-6-19(30)14-28)24(32)31-10-7-16-4-1-2-5-17(16)15-31/h3,6,9,12-13,16-17,22,29H,1-2,4-5,7-8,10-11,15H2
InChIKeySGXASKJJQWQRIG-UHFFFAOYSA-N
MW569.47 g/mol
LogP4.18
Rot. Bonds7

About N-[1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-(2-cyanopyrrol-1-yl)-1-oxobutan-2-yl]-2-bromo-4,6-difluorobenzenesulfonamide

N-[1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-(2-cyanopyrrol-1-yl)-1-oxobutan-2-yl]-2-bromo-4,6-difluorobenzenesulfonamide (PubChem CID 66988767) has the molecular formula C24H27BrF2N4O3S and a molecular weight of 569.47 g/mol. Its IUPAC name is N-[1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-(2-cyanopyrrol-1-yl)-1-oxobutan-2-yl]-2-bromo-4,6-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-(2-cyanopyrrol-1-yl)-1-oxobutan-2-yl]-2-bromo-4,6-difluorobenzenesulfonamide
PubChem CID66988767
Molecular FormulaC24H27BrF2N4O3S
Molecular Weight569.47 g/mol
Exact Mass568.10
IUPAC NameN-[1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-(2-cyanopyrrol-1-yl)-1-oxobutan-2-yl]-2-bromo-4,6-difluorobenzenesulfonamide
SMILESN#Cc1cccn1CCC(NS(=O)(=O)c1c(F)cc(F)cc1Br)C(=O)N1CCC2CCCCC2C1
InChIInChI=1S/C24H27BrF2N4O3S/c25-20-12-18(26)13-21(27)23(20)35(33,34)29-22(8-11-30-9-3-6-19(30)14-28)24(32)31-10-7-16-4-1-2-5-17(16)15-31/h3,6,9,12-13,16-17,22,29H,1-2,4-5,7-8,10-11,15H2
InChIKeySGXASKJJQWQRIG-UHFFFAOYSA-N
XLogP4.18
TPSA95.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.47
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-(2-cyanopyrrol-1-yl)-1-oxobutan-2-yl]-2-bromo-4,6-difluorobenzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-(2-cyanopyrrol-1-yl)-1-oxobutan-2-yl]-2-bromo-4,6-difluorobenzenesulfonamide?
The IUPAC name of N-[1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-(2-cyanopyrrol-1-yl)-1-oxobutan-2-yl]-2-bromo-4,6-difluorobenzenesulfonamide (CID 66988767) is N-[1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-(2-cyanopyrrol-1-yl)-1-oxobutan-2-yl]-2-bromo-4,6-difluorobenzenesulfonamide.
What is the SMILES notation for N-[1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-(2-cyanopyrrol-1-yl)-1-oxobutan-2-yl]-2-bromo-4,6-difluorobenzenesulfonamide?
The canonical SMILES for N-[1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-(2-cyanopyrrol-1-yl)-1-oxobutan-2-yl]-2-bromo-4,6-difluorobenzenesulfonamide is N#Cc1cccn1CCC(NS(=O)(=O)c1c(F)cc(F)cc1Br)C(=O)N1CCC2CCCCC2C1.
What is the InChIKey of N-[1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-(2-cyanopyrrol-1-yl)-1-oxobutan-2-yl]-2-bromo-4,6-difluorobenzenesulfonamide?
The InChIKey is SGXASKJJQWQRIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27BrF2N4O3S/c25-20-12-18(26)13-21(27)23(20)35(33,34)29-22(8-11-30-9-3-6-19(30)14-28)24(32)31-10-7-16-4-1-2-5-17(16)15-31/h3,6,9,12-13,16-17,22,29H,1-2,4-5,7-8,10-11,15H2.
What are the key properties of N-[1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-(2-cyanopyrrol-1-yl)-1-oxobutan-2-yl]-2-bromo-4,6-difluorobenzenesulfonamide?
N-[1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-(2-cyanopyrrol-1-yl)-1-oxobutan-2-yl]-2-bromo-4,6-difluorobenzenesulfonamide has a molecular weight of 569.47 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-(2-cyanopyrrol-1-yl)-1-oxobutan-2-yl]-2-bromo-4,6-difluorobenzenesulfonamide is sourced from PubChem (CID 66988767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).