4-propan-2-yl-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide

C21H28N2O4S2 — CID 16926681

IUPAC4-propan-2-yl-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide
SMILESCCCS(=O)(=O)N1CCc2ccc(NS(=O)(=O)c3ccc(C(C)C)cc3)cc2C1
InChIInChI=1S/C21H28N2O4S2/c1-4-13-28(24,25)23-12-11-18-5-8-20(14-19(18)15-23)22-29(26,27)21-9-6-17(7-10-21)16(2)3/h5-10,14,16,22H,4,11-13,15H2,1-3H3
InChIKeyRJKNNLWAHMPLBI-UHFFFAOYSA-N
MW436.60 g/mol
LogP3.71
Rot. Bonds7

About 4-propan-2-yl-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide

4-propan-2-yl-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide (PubChem CID 16926681) has the molecular formula C21H28N2O4S2 and a molecular weight of 436.60 g/mol. Its IUPAC name is 4-propan-2-yl-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-propan-2-yl-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide
PubChem CID16926681
Molecular FormulaC21H28N2O4S2
Molecular Weight436.60 g/mol
Exact Mass436.15
IUPAC Name4-propan-2-yl-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide
SMILESCCCS(=O)(=O)N1CCc2ccc(NS(=O)(=O)c3ccc(C(C)C)cc3)cc2C1
InChIInChI=1S/C21H28N2O4S2/c1-4-13-28(24,25)23-12-11-18-5-8-20(14-19(18)15-23)22-29(26,27)21-9-6-17(7-10-21)16(2)3/h5-10,14,16,22H,4,11-13,15H2,1-3H3
InChIKeyRJKNNLWAHMPLBI-UHFFFAOYSA-N
XLogP3.71
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.60
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yl-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide?
The IUPAC name of 4-propan-2-yl-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide (CID 16926681) is 4-propan-2-yl-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide.
What is the SMILES notation for 4-propan-2-yl-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide?
The canonical SMILES for 4-propan-2-yl-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide is CCCS(=O)(=O)N1CCc2ccc(NS(=O)(=O)c3ccc(C(C)C)cc3)cc2C1.
What is the InChIKey of 4-propan-2-yl-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide?
The InChIKey is RJKNNLWAHMPLBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4S2/c1-4-13-28(24,25)23-12-11-18-5-8-20(14-19(18)15-23)22-29(26,27)21-9-6-17(7-10-21)16(2)3/h5-10,14,16,22H,4,11-13,15H2,1-3H3.
What are the key properties of 4-propan-2-yl-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide?
4-propan-2-yl-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide has a molecular weight of 436.60 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yl-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide is sourced from PubChem (CID 16926681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).