N-(2,4-dimethylphenyl)-3-nitro-4-[[4-(1,2,4-triazol-1-yl)phenyl]methylamino]benzenesulfonamide

C23H22N6O4S — CID 55735218

IUPACN-(2,4-dimethylphenyl)-3-nitro-4-[[4-(1,2,4-triazol-1-yl)phenyl]methylamino]benzenesulfonamide
SMILESCc1ccc(NS(=O)(=O)c2ccc(NCc3ccc(-n4cncn4)cc3)c([N+](=O)[O-])c2)c(C)c1
InChIInChI=1S/C23H22N6O4S/c1-16-3-9-21(17(2)11-16)27-34(32,33)20-8-10-22(23(12-20)29(30)31)25-13-18-4-6-19(7-5-18)28-15-24-14-26-28/h3-12,14-15,25,27H,13H2,1-2H3
InChIKeyBVDZXGKZGNJGJD-UHFFFAOYSA-N
MW478.53 g/mol
LogP4.21
Rot. Bonds8

About N-(2,4-dimethylphenyl)-3-nitro-4-[[4-(1,2,4-triazol-1-yl)phenyl]methylamino]benzenesulfonamide

N-(2,4-dimethylphenyl)-3-nitro-4-[[4-(1,2,4-triazol-1-yl)phenyl]methylamino]benzenesulfonamide (PubChem CID 55735218) has the molecular formula C23H22N6O4S and a molecular weight of 478.53 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-3-nitro-4-[[4-(1,2,4-triazol-1-yl)phenyl]methylamino]benzenesulfonamide.

Molecular Properties

Compound NameN-(2,4-dimethylphenyl)-3-nitro-4-[[4-(1,2,4-triazol-1-yl)phenyl]methylamino]benzenesulfonamide
PubChem CID55735218
Molecular FormulaC23H22N6O4S
Molecular Weight478.53 g/mol
Exact Mass478.14
IUPAC NameN-(2,4-dimethylphenyl)-3-nitro-4-[[4-(1,2,4-triazol-1-yl)phenyl]methylamino]benzenesulfonamide
SMILESCc1ccc(NS(=O)(=O)c2ccc(NCc3ccc(-n4cncn4)cc3)c([N+](=O)[O-])c2)c(C)c1
InChIInChI=1S/C23H22N6O4S/c1-16-3-9-21(17(2)11-16)27-34(32,33)20-8-10-22(23(12-20)29(30)31)25-13-18-4-6-19(7-5-18)28-15-24-14-26-28/h3-12,14-15,25,27H,13H2,1-2H3
InChIKeyBVDZXGKZGNJGJD-UHFFFAOYSA-N
XLogP4.21
TPSA132.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.53
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-(2,4-dimethylphenyl)-3-nitro-4-[[4-(1,2,4-triazol-1-yl)phenyl]methylamino]benzenesulfonamide?
The IUPAC name of N-(2,4-dimethylphenyl)-3-nitro-4-[[4-(1,2,4-triazol-1-yl)phenyl]methylamino]benzenesulfonamide (CID 55735218) is N-(2,4-dimethylphenyl)-3-nitro-4-[[4-(1,2,4-triazol-1-yl)phenyl]methylamino]benzenesulfonamide.
What is the SMILES notation for N-(2,4-dimethylphenyl)-3-nitro-4-[[4-(1,2,4-triazol-1-yl)phenyl]methylamino]benzenesulfonamide?
The canonical SMILES for N-(2,4-dimethylphenyl)-3-nitro-4-[[4-(1,2,4-triazol-1-yl)phenyl]methylamino]benzenesulfonamide is Cc1ccc(NS(=O)(=O)c2ccc(NCc3ccc(-n4cncn4)cc3)c([N+](=O)[O-])c2)c(C)c1.
What is the InChIKey of N-(2,4-dimethylphenyl)-3-nitro-4-[[4-(1,2,4-triazol-1-yl)phenyl]methylamino]benzenesulfonamide?
The InChIKey is BVDZXGKZGNJGJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O4S/c1-16-3-9-21(17(2)11-16)27-34(32,33)20-8-10-22(23(12-20)29(30)31)25-13-18-4-6-19(7-5-18)28-15-24-14-26-28/h3-12,14-15,25,27H,13H2,1-2H3.
What are the key properties of N-(2,4-dimethylphenyl)-3-nitro-4-[[4-(1,2,4-triazol-1-yl)phenyl]methylamino]benzenesulfonamide?
N-(2,4-dimethylphenyl)-3-nitro-4-[[4-(1,2,4-triazol-1-yl)phenyl]methylamino]benzenesulfonamide has a molecular weight of 478.53 g/mol, XLogP of 4.21, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethylphenyl)-3-nitro-4-[[4-(1,2,4-triazol-1-yl)phenyl]methylamino]benzenesulfonamide is sourced from PubChem (CID 55735218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).