N-benzyl-4-methyl-3-nitro-N-pyridin-2-ylbenzenesulfonamide

C19H17N3O4S — CID 2843201

IUPACN-benzyl-4-methyl-3-nitro-N-pyridin-2-ylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccn2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H17N3O4S/c1-15-10-11-17(13-18(15)22(23)24)27(25,26)21(19-9-5-6-12-20-19)14-16-7-3-2-4-8-16/h2-13H,14H2,1H3
InChIKeyNUFOLOVTGNXEGX-UHFFFAOYSA-N
MW383.43 g/mol
LogP3.69
Rot. Bonds6

About N-benzyl-4-methyl-3-nitro-N-pyridin-2-ylbenzenesulfonamide

N-benzyl-4-methyl-3-nitro-N-pyridin-2-ylbenzenesulfonamide (PubChem CID 2843201) has the molecular formula C19H17N3O4S and a molecular weight of 383.43 g/mol. Its IUPAC name is N-benzyl-4-methyl-3-nitro-N-pyridin-2-ylbenzenesulfonamide.

Molecular Properties

Compound NameN-benzyl-4-methyl-3-nitro-N-pyridin-2-ylbenzenesulfonamide
PubChem CID2843201
Molecular FormulaC19H17N3O4S
Molecular Weight383.43 g/mol
Exact Mass383.09
IUPAC NameN-benzyl-4-methyl-3-nitro-N-pyridin-2-ylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccn2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H17N3O4S/c1-15-10-11-17(13-18(15)22(23)24)27(25,26)21(19-9-5-6-12-20-19)14-16-7-3-2-4-8-16/h2-13H,14H2,1H3
InChIKeyNUFOLOVTGNXEGX-UHFFFAOYSA-N
XLogP3.69
TPSA93.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 53.69
H-Bond Donors ≤ 50
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 N-benzyl-4-methyl-3-nitro-N-pyridin-2-ylbenzenesulfonamide?
The IUPAC name of N-benzyl-4-methyl-3-nitro-N-pyridin-2-ylbenzenesulfonamide (CID 2843201) is N-benzyl-4-methyl-3-nitro-N-pyridin-2-ylbenzenesulfonamide.
What is the SMILES notation for N-benzyl-4-methyl-3-nitro-N-pyridin-2-ylbenzenesulfonamide?
The canonical SMILES for N-benzyl-4-methyl-3-nitro-N-pyridin-2-ylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccn2)cc1[N+](=O)[O-].
What is the InChIKey of N-benzyl-4-methyl-3-nitro-N-pyridin-2-ylbenzenesulfonamide?
The InChIKey is NUFOLOVTGNXEGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O4S/c1-15-10-11-17(13-18(15)22(23)24)27(25,26)21(19-9-5-6-12-20-19)14-16-7-3-2-4-8-16/h2-13H,14H2,1H3.
What are the key properties of N-benzyl-4-methyl-3-nitro-N-pyridin-2-ylbenzenesulfonamide?
N-benzyl-4-methyl-3-nitro-N-pyridin-2-ylbenzenesulfonamide has a molecular weight of 383.43 g/mol, XLogP of 3.69, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-methyl-3-nitro-N-pyridin-2-ylbenzenesulfonamide is sourced from PubChem (CID 2843201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).