2-(2-nitrophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline

C15H14N2O4S — CID 739818

IUPAC2-(2-nitrophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)N1CCc2ccccc2C1
InChIInChI=1S/C15H14N2O4S/c18-17(19)14-7-3-4-8-15(14)22(20,21)16-10-9-12-5-1-2-6-13(12)11-16/h1-8H,9-11H2
InChIKeyOFCQHSXIWRHXFF-UHFFFAOYSA-N
MW318.35 g/mol
LogP2.34
Rot. Bonds3

About 2-(2-nitrophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline

2-(2-nitrophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline (PubChem CID 739818) has the molecular formula C15H14N2O4S and a molecular weight of 318.35 g/mol. Its IUPAC name is 2-(2-nitrophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-(2-nitrophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
PubChem CID739818
Molecular FormulaC15H14N2O4S
Molecular Weight318.35 g/mol
Exact Mass318.07
IUPAC Name2-(2-nitrophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)N1CCc2ccccc2C1
InChIInChI=1S/C15H14N2O4S/c18-17(19)14-7-3-4-8-15(14)22(20,21)16-10-9-12-5-1-2-6-13(12)11-16/h1-8H,9-11H2
InChIKeyOFCQHSXIWRHXFF-UHFFFAOYSA-N
XLogP2.34
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-nitrophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-(2-nitrophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline (CID 739818) is 2-(2-nitrophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-(2-nitrophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-(2-nitrophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline is O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCc2ccccc2C1.
What is the InChIKey of 2-(2-nitrophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is OFCQHSXIWRHXFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O4S/c18-17(19)14-7-3-4-8-15(14)22(20,21)16-10-9-12-5-1-2-6-13(12)11-16/h1-8H,9-11H2.
What are the key properties of 2-(2-nitrophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline?
2-(2-nitrophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 318.35 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-nitrophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 739818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).