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

C17H18N2O3S — CID 749170

IUPACN-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C17H18N2O3S/c1-13(20)18-16-6-8-17(9-7-16)23(21,22)19-11-10-14-4-2-3-5-15(14)12-19/h2-9H,10-12H2,1H3,(H,18,20)
InChIKeyLTBZKSCRYDPTEV-UHFFFAOYSA-N
MW330.41 g/mol
LogP2.39
Rot. Bonds3

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

N-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]acetamide (PubChem CID 749170) has the molecular formula C17H18N2O3S and a molecular weight of 330.41 g/mol. Its IUPAC name is N-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]acetamide
PubChem CID749170
Molecular FormulaC17H18N2O3S
Molecular Weight330.41 g/mol
Exact Mass330.10
IUPAC NameN-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C17H18N2O3S/c1-13(20)18-16-6-8-17(9-7-16)23(21,22)19-11-10-14-4-2-3-5-15(14)12-19/h2-9H,10-12H2,1H3,(H,18,20)
InChIKeyLTBZKSCRYDPTEV-UHFFFAOYSA-N
XLogP2.39
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 52.39
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]acetamide?
The IUPAC name of N-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]acetamide (CID 749170) is N-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]acetamide.
What is the SMILES notation for N-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]acetamide?
The canonical SMILES for N-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]acetamide is CC(=O)Nc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1.
What is the InChIKey of N-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]acetamide?
The InChIKey is LTBZKSCRYDPTEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3S/c1-13(20)18-16-6-8-17(9-7-16)23(21,22)19-11-10-14-4-2-3-5-15(14)12-19/h2-9H,10-12H2,1H3,(H,18,20).
What are the key properties of N-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]acetamide?
N-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]acetamide has a molecular weight of 330.41 g/mol, XLogP of 2.39, 3 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]acetamide is sourced from PubChem (CID 749170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).