N-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]propanamide

C18H20N2O3S — CID 893536

IUPACN-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]propanamide
SMILESCCC(=O)Nc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C18H20N2O3S/c1-2-18(21)19-16-7-9-17(10-8-16)24(22,23)20-12-11-14-5-3-4-6-15(14)13-20/h3-10H,2,11-13H2,1H3,(H,19,21)
InChIKeyDWMSJAXNFVZMDI-UHFFFAOYSA-N
MW344.44 g/mol
LogP2.78
Rot. Bonds4

About N-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]propanamide

N-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]propanamide (PubChem CID 893536) has the molecular formula C18H20N2O3S and a molecular weight of 344.44 g/mol. Its IUPAC name is N-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]propanamide.

Molecular Properties

Compound NameN-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]propanamide
PubChem CID893536
Molecular FormulaC18H20N2O3S
Molecular Weight344.44 g/mol
Exact Mass344.12
IUPAC NameN-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]propanamide
SMILESCCC(=O)Nc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C18H20N2O3S/c1-2-18(21)19-16-7-9-17(10-8-16)24(22,23)20-12-11-14-5-3-4-6-15(14)13-20/h3-10H,2,11-13H2,1H3,(H,19,21)
InChIKeyDWMSJAXNFVZMDI-UHFFFAOYSA-N
XLogP2.78
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]propanamide?
The IUPAC name of N-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]propanamide (CID 893536) is N-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]propanamide.
What is the SMILES notation for N-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]propanamide?
The canonical SMILES for N-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]propanamide is CCC(=O)Nc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1.
What is the InChIKey of N-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]propanamide?
The InChIKey is DWMSJAXNFVZMDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3S/c1-2-18(21)19-16-7-9-17(10-8-16)24(22,23)20-12-11-14-5-3-4-6-15(14)13-20/h3-10H,2,11-13H2,1H3,(H,19,21).
What are the key properties of N-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]propanamide?
N-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]propanamide has a molecular weight of 344.44 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]propanamide is sourced from PubChem (CID 893536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).