6-(2-methylphenyl)sulfonyl-5-nitroquinolin-8-amine

C16H13N3O4S — CID 19426761

IUPAC6-(2-methylphenyl)sulfonyl-5-nitroquinolin-8-amine
SMILESCc1ccccc1S(=O)(=O)c1cc(N)c2ncccc2c1[N+](=O)[O-]
InChIInChI=1S/C16H13N3O4S/c1-10-5-2-3-7-13(10)24(22,23)14-9-12(17)15-11(6-4-8-18-15)16(14)19(20)21/h2-9H,17H2,1H3
InChIKeyRUTNHIKJOPLACJ-UHFFFAOYSA-N
MW343.36 g/mol
LogP2.87
Rot. Bonds3

About 6-(2-methylphenyl)sulfonyl-5-nitroquinolin-8-amine

6-(2-methylphenyl)sulfonyl-5-nitroquinolin-8-amine (PubChem CID 19426761) has the molecular formula C16H13N3O4S and a molecular weight of 343.36 g/mol. Its IUPAC name is 6-(2-methylphenyl)sulfonyl-5-nitroquinolin-8-amine.

Molecular Properties

Compound Name6-(2-methylphenyl)sulfonyl-5-nitroquinolin-8-amine
PubChem CID19426761
Molecular FormulaC16H13N3O4S
Molecular Weight343.36 g/mol
Exact Mass343.06
IUPAC Name6-(2-methylphenyl)sulfonyl-5-nitroquinolin-8-amine
SMILESCc1ccccc1S(=O)(=O)c1cc(N)c2ncccc2c1[N+](=O)[O-]
InChIInChI=1S/C16H13N3O4S/c1-10-5-2-3-7-13(10)24(22,23)14-9-12(17)15-11(6-4-8-18-15)16(14)19(20)21/h2-9H,17H2,1H3
InChIKeyRUTNHIKJOPLACJ-UHFFFAOYSA-N
XLogP2.87
TPSA116.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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 6-(2-methylphenyl)sulfonyl-5-nitroquinolin-8-amine?
The IUPAC name of 6-(2-methylphenyl)sulfonyl-5-nitroquinolin-8-amine (CID 19426761) is 6-(2-methylphenyl)sulfonyl-5-nitroquinolin-8-amine.
What is the SMILES notation for 6-(2-methylphenyl)sulfonyl-5-nitroquinolin-8-amine?
The canonical SMILES for 6-(2-methylphenyl)sulfonyl-5-nitroquinolin-8-amine is Cc1ccccc1S(=O)(=O)c1cc(N)c2ncccc2c1[N+](=O)[O-].
What is the InChIKey of 6-(2-methylphenyl)sulfonyl-5-nitroquinolin-8-amine?
The InChIKey is RUTNHIKJOPLACJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O4S/c1-10-5-2-3-7-13(10)24(22,23)14-9-12(17)15-11(6-4-8-18-15)16(14)19(20)21/h2-9H,17H2,1H3.
What are the key properties of 6-(2-methylphenyl)sulfonyl-5-nitroquinolin-8-amine?
6-(2-methylphenyl)sulfonyl-5-nitroquinolin-8-amine has a molecular weight of 343.36 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methylphenyl)sulfonyl-5-nitroquinolin-8-amine is sourced from PubChem (CID 19426761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).