2-methoxy-4-nitro-N-quinolin-3-ylbenzenesulfonamide

C16H13N3O5S — CID 44541246

IUPAC2-methoxy-4-nitro-N-quinolin-3-ylbenzenesulfonamide
SMILESCOc1cc([N+](=O)[O-])ccc1S(=O)(=O)Nc1cnc2ccccc2c1
InChIInChI=1S/C16H13N3O5S/c1-24-15-9-13(19(20)21)6-7-16(15)25(22,23)18-12-8-11-4-2-3-5-14(11)17-10-12/h2-10,18H,1H3
InChIKeyOCRIBLZXJKEFEJ-UHFFFAOYSA-N
MW359.36 g/mol
LogP2.95
Rot. Bonds5

About 2-methoxy-4-nitro-N-quinolin-3-ylbenzenesulfonamide

2-methoxy-4-nitro-N-quinolin-3-ylbenzenesulfonamide (PubChem CID 44541246) has the molecular formula C16H13N3O5S and a molecular weight of 359.36 g/mol. Its IUPAC name is 2-methoxy-4-nitro-N-quinolin-3-ylbenzenesulfonamide.

Molecular Properties

Compound Name2-methoxy-4-nitro-N-quinolin-3-ylbenzenesulfonamide
PubChem CID44541246
Molecular FormulaC16H13N3O5S
Molecular Weight359.36 g/mol
Exact Mass359.06
IUPAC Name2-methoxy-4-nitro-N-quinolin-3-ylbenzenesulfonamide
SMILESCOc1cc([N+](=O)[O-])ccc1S(=O)(=O)Nc1cnc2ccccc2c1
InChIInChI=1S/C16H13N3O5S/c1-24-15-9-13(19(20)21)6-7-16(15)25(22,23)18-12-8-11-4-2-3-5-14(11)17-10-12/h2-10,18H,1H3
InChIKeyOCRIBLZXJKEFEJ-UHFFFAOYSA-N
XLogP2.95
TPSA111.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.36
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

N-(6-Methoxy-8-quinolinyl)-4-methylbenzenesulfonamide
CID 130606
2,5-dimethoxy-N-(quinolin-3-yl)benzenesulfonamide
CID 2931238
5-chloro-2-methoxy-N-quinolin-3-ylbenzenesulfonamide
CID 4679684
5-bromo-2-methoxy-N-(quinolin-3-yl)benzenesulfonamide
CID 16654644
2-Amino-N-(6-methoxy-quinolin-8-yl)-4-methyl-benzenesulfonamide
CID 16759911
2-Nitro-4-methoxy-N-(2-methyl-quinolin-8-yl)-benzenesulfonamide
CID 23631949
2-Methoxy-5-methyl-N-(quinolin-3-yl)benzenesulfonamide
CID 24178213
US10370333, Example II-2
CID 89768386
5-cyano-2-methoxy-N-quinolin-3-ylbenzenesulfonamide
CID 89768682
8-{[4-(3-Methoxyphenyl)piperazin-1-yl]sulfonyl}quinoline
CID 16194073
N1-Cyclohexyl-N4-(5-methoxyquinolin-8-YL)-N1-methylbenzene-1,4-disulfonamide
CID 23607696
4-ethoxy-N-(3-quinolinyl)benzenesulfonamide
CID 2933345

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-nitro-N-quinolin-3-ylbenzenesulfonamide?
The IUPAC name of 2-methoxy-4-nitro-N-quinolin-3-ylbenzenesulfonamide (CID 44541246) is 2-methoxy-4-nitro-N-quinolin-3-ylbenzenesulfonamide.
What is the SMILES notation for 2-methoxy-4-nitro-N-quinolin-3-ylbenzenesulfonamide?
The canonical SMILES for 2-methoxy-4-nitro-N-quinolin-3-ylbenzenesulfonamide is COc1cc([N+](=O)[O-])ccc1S(=O)(=O)Nc1cnc2ccccc2c1.
What is the InChIKey of 2-methoxy-4-nitro-N-quinolin-3-ylbenzenesulfonamide?
The InChIKey is OCRIBLZXJKEFEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O5S/c1-24-15-9-13(19(20)21)6-7-16(15)25(22,23)18-12-8-11-4-2-3-5-14(11)17-10-12/h2-10,18H,1H3.
What are the key properties of 2-methoxy-4-nitro-N-quinolin-3-ylbenzenesulfonamide?
2-methoxy-4-nitro-N-quinolin-3-ylbenzenesulfonamide has a molecular weight of 359.36 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-nitro-N-quinolin-3-ylbenzenesulfonamide is sourced from PubChem (CID 44541246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).