N-[4-[(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfamoyl]phenyl]butanamide

C21H25N3O4S — CID 16943758

IUPACN-[4-[(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfamoyl]phenyl]butanamide
SMILESCCCC(=O)Nc1ccc(S(=O)(=O)Nc2ccc3c(c2)CN(C(C)=O)CC3)cc1
InChIInChI=1S/C21H25N3O4S/c1-3-4-21(26)22-18-7-9-20(10-8-18)29(27,28)23-19-6-5-16-11-12-24(15(2)25)14-17(16)13-19/h5-10,13,23H,3-4,11-12,14H2,1-2H3,(H,22,26)
InChIKeyXNMDEGMAXZRBNE-UHFFFAOYSA-N
MW415.52 g/mol
LogP3.13
Rot. Bonds6

About N-[4-[(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfamoyl]phenyl]butanamide

N-[4-[(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfamoyl]phenyl]butanamide (PubChem CID 16943758) has the molecular formula C21H25N3O4S and a molecular weight of 415.52 g/mol. Its IUPAC name is N-[4-[(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfamoyl]phenyl]butanamide.

Molecular Properties

Compound NameN-[4-[(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfamoyl]phenyl]butanamide
PubChem CID16943758
Molecular FormulaC21H25N3O4S
Molecular Weight415.52 g/mol
Exact Mass415.16
IUPAC NameN-[4-[(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfamoyl]phenyl]butanamide
SMILESCCCC(=O)Nc1ccc(S(=O)(=O)Nc2ccc3c(c2)CN(C(C)=O)CC3)cc1
InChIInChI=1S/C21H25N3O4S/c1-3-4-21(26)22-18-7-9-20(10-8-18)29(27,28)23-19-6-5-16-11-12-24(15(2)25)14-17(16)13-19/h5-10,13,23H,3-4,11-12,14H2,1-2H3,(H,22,26)
InChIKeyXNMDEGMAXZRBNE-UHFFFAOYSA-N
XLogP3.13
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[4-[(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfamoyl]phenyl]butanamide with MolForge

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Related Compounds

N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-ethylbenzenesulfonamide
CID 16943705
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-chlorobenzenesulfonamide
CID 12811353
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-tert-butylbenzenesulfonamide
CID 16943703
N-[4-[(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfonylamino]phenyl]acetamide
CID 110300875
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-propan-2-ylbenzenesulfonamide
CID 16943753
N-[4-[[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfamoyl]phenyl]propanamide
CID 16943946
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-nitrobenzenesulfonamide
CID 16943725
4-ethyl-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide
CID 16943799
2-acetyl-N-[4-(dimethylamino)phenyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110300879
methyl 7-[(4-methoxycarbonylphenyl)sulfonylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 121035000
N-[4-[(1-ethyl-2-oxo-3,4-dihydroquinolin-6-yl)sulfamoyl]phenyl]butanamide
CID 20933594
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-chlorobenzenesulfonamide
CID 16943710

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfamoyl]phenyl]butanamide?
The IUPAC name of N-[4-[(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfamoyl]phenyl]butanamide (CID 16943758) is N-[4-[(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfamoyl]phenyl]butanamide.
What is the SMILES notation for N-[4-[(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfamoyl]phenyl]butanamide?
The canonical SMILES for N-[4-[(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfamoyl]phenyl]butanamide is CCCC(=O)Nc1ccc(S(=O)(=O)Nc2ccc3c(c2)CN(C(C)=O)CC3)cc1.
What is the InChIKey of N-[4-[(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfamoyl]phenyl]butanamide?
The InChIKey is XNMDEGMAXZRBNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4S/c1-3-4-21(26)22-18-7-9-20(10-8-18)29(27,28)23-19-6-5-16-11-12-24(15(2)25)14-17(16)13-19/h5-10,13,23H,3-4,11-12,14H2,1-2H3,(H,22,26).
What are the key properties of N-[4-[(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfamoyl]phenyl]butanamide?
N-[4-[(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfamoyl]phenyl]butanamide has a molecular weight of 415.52 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfamoyl]phenyl]butanamide is sourced from PubChem (CID 16943758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).