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

C22H27N3O4S — CID 16943946

IUPACN-[4-[[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfamoyl]phenyl]propanamide
SMILESCCC(=O)Nc1ccc(S(=O)(=O)Nc2ccc3c(c2)CN(C(=O)C(C)C)CC3)cc1
InChIInChI=1S/C22H27N3O4S/c1-4-21(26)23-18-7-9-20(10-8-18)30(28,29)24-19-6-5-16-11-12-25(14-17(16)13-19)22(27)15(2)3/h5-10,13,15,24H,4,11-12,14H2,1-3H3,(H,23,26)
InChIKeyVUOUOGDVGQDFOV-UHFFFAOYSA-N
MW429.54 g/mol
LogP3.38
Rot. Bonds6

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

N-[4-[[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfamoyl]phenyl]propanamide (PubChem CID 16943946) has the molecular formula C22H27N3O4S and a molecular weight of 429.54 g/mol. Its IUPAC name is N-[4-[[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfamoyl]phenyl]propanamide.

Molecular Properties

Compound NameN-[4-[[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfamoyl]phenyl]propanamide
PubChem CID16943946
Molecular FormulaC22H27N3O4S
Molecular Weight429.54 g/mol
Exact Mass429.17
IUPAC NameN-[4-[[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfamoyl]phenyl]propanamide
SMILESCCC(=O)Nc1ccc(S(=O)(=O)Nc2ccc3c(c2)CN(C(=O)C(C)C)CC3)cc1
InChIInChI=1S/C22H27N3O4S/c1-4-21(26)23-18-7-9-20(10-8-18)30(28,29)24-19-6-5-16-11-12-25(14-17(16)13-19)22(27)15(2)3/h5-10,13,15,24H,4,11-12,14H2,1-3H3,(H,23,26)
InChIKeyVUOUOGDVGQDFOV-UHFFFAOYSA-N
XLogP3.38
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide
CID 16943910
4-tert-butyl-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide
CID 16943892
N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-propoxybenzenesulfonamide
CID 16943958
N-[4-[(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfamoyl]phenyl]butanamide
CID 16943758
4-ethyl-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide
CID 16943799
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-propan-2-ylbenzenesulfonamide
CID 16943753
4-(2-methylpropoxy)-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide
CID 16943864
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-chlorobenzenesulfonamide
CID 12811353
methyl 7-[(4-methoxycarbonylphenyl)sulfonylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 121035000
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

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfamoyl]phenyl]propanamide?
The IUPAC name of N-[4-[[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfamoyl]phenyl]propanamide (CID 16943946) is N-[4-[[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfamoyl]phenyl]propanamide.
What is the SMILES notation for N-[4-[[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfamoyl]phenyl]propanamide?
The canonical SMILES for N-[4-[[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfamoyl]phenyl]propanamide is CCC(=O)Nc1ccc(S(=O)(=O)Nc2ccc3c(c2)CN(C(=O)C(C)C)CC3)cc1.
What is the InChIKey of N-[4-[[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfamoyl]phenyl]propanamide?
The InChIKey is VUOUOGDVGQDFOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4S/c1-4-21(26)23-18-7-9-20(10-8-18)30(28,29)24-19-6-5-16-11-12-25(14-17(16)13-19)22(27)15(2)3/h5-10,13,15,24H,4,11-12,14H2,1-3H3,(H,23,26).
What are the key properties of N-[4-[[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfamoyl]phenyl]propanamide?
N-[4-[[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfamoyl]phenyl]propanamide has a molecular weight of 429.54 g/mol, XLogP of 3.38, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfamoyl]phenyl]propanamide is sourced from PubChem (CID 16943946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).