N-[1-[(4aS,8aR)-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 58509427

IUPACN-[1-[(4aS,8aR)-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)N1CC[C@@H]2CCCC[C@H]2C1
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/t16-,17-,22?/m0/s1
InChIKeySGXASKJJQWQRIG-ASCMOBCVSA-N
MW569.47 g/mol
LogP4.18
Rot. Bonds7

About N-[1-[(4aS,8aR)-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-[(4aS,8aR)-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 58509427) has the molecular formula C24H27BrF2N4O3S and a molecular weight of 569.47 g/mol. Its IUPAC name is N-[1-[(4aS,8aR)-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-[(4aS,8aR)-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 CID58509427
Molecular FormulaC24H27BrF2N4O3S
Molecular Weight569.47 g/mol
Exact Mass568.10
IUPAC NameN-[1-[(4aS,8aR)-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)N1CC[C@@H]2CCCC[C@H]2C1
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/t16-,17-,22?/m0/s1
InChIKeySGXASKJJQWQRIG-ASCMOBCVSA-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-[(4aS,8aR)-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4aS,8aR)-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-[(4aS,8aR)-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 58509427) is N-[1-[(4aS,8aR)-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-[(4aS,8aR)-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-[(4aS,8aR)-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)N1CC[C@@H]2CCCC[C@H]2C1.
What is the InChIKey of N-[1-[(4aS,8aR)-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-ASCMOBCVSA-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/t16-,17-,22?/m0/s1.
What are the key properties of N-[1-[(4aS,8aR)-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-[(4aS,8aR)-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-[(4aS,8aR)-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 58509427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).