4-methyl-2-nitro-N-quinolin-8-ylbenzenesulfonamide

C16H13N3O4S — CID 973504

IUPAC4-methyl-2-nitro-N-quinolin-8-ylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2cccc3cccnc23)c([N+](=O)[O-])c1
InChIInChI=1S/C16H13N3O4S/c1-11-7-8-15(14(10-11)19(20)21)24(22,23)18-13-6-2-4-12-5-3-9-17-16(12)13/h2-10,18H,1H3
InChIKeyRDTYRMMBLYMRPW-UHFFFAOYSA-N
MW343.36 g/mol
LogP3.25
Rot. Bonds4

About 4-methyl-2-nitro-N-quinolin-8-ylbenzenesulfonamide

4-methyl-2-nitro-N-quinolin-8-ylbenzenesulfonamide (PubChem CID 973504) has the molecular formula C16H13N3O4S and a molecular weight of 343.36 g/mol. Its IUPAC name is 4-methyl-2-nitro-N-quinolin-8-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-methyl-2-nitro-N-quinolin-8-ylbenzenesulfonamide
PubChem CID973504
Molecular FormulaC16H13N3O4S
Molecular Weight343.36 g/mol
Exact Mass343.06
IUPAC Name4-methyl-2-nitro-N-quinolin-8-ylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2cccc3cccnc23)c([N+](=O)[O-])c1
InChIInChI=1S/C16H13N3O4S/c1-11-7-8-15(14(10-11)19(20)21)24(22,23)18-13-6-2-4-12-5-3-9-17-16(12)13/h2-10,18H,1H3
InChIKeyRDTYRMMBLYMRPW-UHFFFAOYSA-N
XLogP3.25
TPSA102.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 4-methyl-2-nitro-N-quinolin-8-ylbenzenesulfonamide?
The IUPAC name of 4-methyl-2-nitro-N-quinolin-8-ylbenzenesulfonamide (CID 973504) is 4-methyl-2-nitro-N-quinolin-8-ylbenzenesulfonamide.
What is the SMILES notation for 4-methyl-2-nitro-N-quinolin-8-ylbenzenesulfonamide?
The canonical SMILES for 4-methyl-2-nitro-N-quinolin-8-ylbenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2cccc3cccnc23)c([N+](=O)[O-])c1.
What is the InChIKey of 4-methyl-2-nitro-N-quinolin-8-ylbenzenesulfonamide?
The InChIKey is RDTYRMMBLYMRPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O4S/c1-11-7-8-15(14(10-11)19(20)21)24(22,23)18-13-6-2-4-12-5-3-9-17-16(12)13/h2-10,18H,1H3.
What are the key properties of 4-methyl-2-nitro-N-quinolin-8-ylbenzenesulfonamide?
4-methyl-2-nitro-N-quinolin-8-ylbenzenesulfonamide has a molecular weight of 343.36 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-nitro-N-quinolin-8-ylbenzenesulfonamide is sourced from PubChem (CID 973504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).