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

C22H28N2O4S — CID 16943958

IUPACN-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-propoxybenzenesulfonamide
SMILESCCCOc1ccc(S(=O)(=O)Nc2ccc3c(c2)CN(C(=O)C(C)C)CC3)cc1
InChIInChI=1S/C22H28N2O4S/c1-4-13-28-20-7-9-21(10-8-20)29(26,27)23-19-6-5-17-11-12-24(15-18(17)14-19)22(25)16(2)3/h5-10,14,16,23H,4,11-13,15H2,1-3H3
InChIKeyZKFFVJZPLIYPQK-UHFFFAOYSA-N
MW416.54 g/mol
LogP3.82
Rot. Bonds7

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

N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-propoxybenzenesulfonamide (PubChem CID 16943958) has the molecular formula C22H28N2O4S and a molecular weight of 416.54 g/mol. Its IUPAC name is N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-propoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-propoxybenzenesulfonamide
PubChem CID16943958
Molecular FormulaC22H28N2O4S
Molecular Weight416.54 g/mol
Exact Mass416.18
IUPAC NameN-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-propoxybenzenesulfonamide
SMILESCCCOc1ccc(S(=O)(=O)Nc2ccc3c(c2)CN(C(=O)C(C)C)CC3)cc1
InChIInChI=1S/C22H28N2O4S/c1-4-13-28-20-7-9-21(10-8-20)29(26,27)23-19-6-5-17-11-12-24(15-18(17)14-19)22(25)16(2)3/h5-10,14,16,23H,4,11-13,15H2,1-3H3
InChIKeyZKFFVJZPLIYPQK-UHFFFAOYSA-N
XLogP3.82
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.54
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfamoyl]phenyl]propanamide
CID 16943946
4-(2-methylpropoxy)-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide
CID 16943864
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-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-propoxybenzenesulfonamide
CID 16926598
N-(1-acetyl-2,3-dihydroindol-5-yl)-4-propoxybenzenesulfonamide
CID 42388579
4-ethyl-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide
CID 16943799
N-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-(2-methylpropoxy)benzenesulfonamide
CID 16944049
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
N-[4-[(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfamoyl]phenyl]butanamide
CID 16943758
2-amino-1-(6-propoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 86814768

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-propoxybenzenesulfonamide?
The IUPAC name of N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-propoxybenzenesulfonamide (CID 16943958) is N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-propoxybenzenesulfonamide.
What is the SMILES notation for N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-propoxybenzenesulfonamide?
The canonical SMILES for N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-propoxybenzenesulfonamide is CCCOc1ccc(S(=O)(=O)Nc2ccc3c(c2)CN(C(=O)C(C)C)CC3)cc1.
What is the InChIKey of N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-propoxybenzenesulfonamide?
The InChIKey is ZKFFVJZPLIYPQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4S/c1-4-13-28-20-7-9-21(10-8-20)29(26,27)23-19-6-5-17-11-12-24(15-18(17)14-19)22(25)16(2)3/h5-10,14,16,23H,4,11-13,15H2,1-3H3.
What are the key properties of N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-propoxybenzenesulfonamide?
N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-propoxybenzenesulfonamide has a molecular weight of 416.54 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-propoxybenzenesulfonamide is sourced from PubChem (CID 16943958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).