4-(benzylamino)-3-nitro-N-phenylbenzenesulfonamide

C19H17N3O4S — CID 2867314

IUPAC4-(benzylamino)-3-nitro-N-phenylbenzenesulfonamide
SMILESO=[N+]([O-])c1cc(S(=O)(=O)Nc2ccccc2)ccc1NCc1ccccc1
InChIInChI=1S/C19H17N3O4S/c23-22(24)19-13-17(27(25,26)21-16-9-5-2-6-10-16)11-12-18(19)20-14-15-7-3-1-4-8-15/h1-13,20-21H,14H2
InChIKeyRBGBHKBLHATRQE-UHFFFAOYSA-N
MW383.43 g/mol
LogP4.01
Rot. Bonds7

About 4-(benzylamino)-3-nitro-N-phenylbenzenesulfonamide

4-(benzylamino)-3-nitro-N-phenylbenzenesulfonamide (PubChem CID 2867314) has the molecular formula C19H17N3O4S and a molecular weight of 383.43 g/mol. Its IUPAC name is 4-(benzylamino)-3-nitro-N-phenylbenzenesulfonamide.

Molecular Properties

Compound Name4-(benzylamino)-3-nitro-N-phenylbenzenesulfonamide
PubChem CID2867314
Molecular FormulaC19H17N3O4S
Molecular Weight383.43 g/mol
Exact Mass383.09
IUPAC Name4-(benzylamino)-3-nitro-N-phenylbenzenesulfonamide
SMILESO=[N+]([O-])c1cc(S(=O)(=O)Nc2ccccc2)ccc1NCc1ccccc1
InChIInChI=1S/C19H17N3O4S/c23-22(24)19-13-17(27(25,26)21-16-9-5-2-6-10-16)11-12-18(19)20-14-15-7-3-1-4-8-15/h1-13,20-21H,14H2
InChIKeyRBGBHKBLHATRQE-UHFFFAOYSA-N
XLogP4.01
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 54.01
H-Bond Donors ≤ 52
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'}

Analyze 4-(benzylamino)-3-nitro-N-phenylbenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(benzylamino)-3-nitro-N-phenylbenzenesulfonamide?
The IUPAC name of 4-(benzylamino)-3-nitro-N-phenylbenzenesulfonamide (CID 2867314) is 4-(benzylamino)-3-nitro-N-phenylbenzenesulfonamide.
What is the SMILES notation for 4-(benzylamino)-3-nitro-N-phenylbenzenesulfonamide?
The canonical SMILES for 4-(benzylamino)-3-nitro-N-phenylbenzenesulfonamide is O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccccc2)ccc1NCc1ccccc1.
What is the InChIKey of 4-(benzylamino)-3-nitro-N-phenylbenzenesulfonamide?
The InChIKey is RBGBHKBLHATRQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O4S/c23-22(24)19-13-17(27(25,26)21-16-9-5-2-6-10-16)11-12-18(19)20-14-15-7-3-1-4-8-15/h1-13,20-21H,14H2.
What are the key properties of 4-(benzylamino)-3-nitro-N-phenylbenzenesulfonamide?
4-(benzylamino)-3-nitro-N-phenylbenzenesulfonamide has a molecular weight of 383.43 g/mol, XLogP of 4.01, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzylamino)-3-nitro-N-phenylbenzenesulfonamide is sourced from PubChem (CID 2867314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).