diaminomethylidene-[4-[(3-nitrobenzoyl)amino]phenyl]sulfonylazanium

C14H14N5O5S+ — CID 2245261

IUPACdiaminomethylidene-[4-[(3-nitrobenzoyl)amino]phenyl]sulfonylazanium
SMILESNC(N)=[NH+]S(=O)(=O)c1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C14H13N5O5S/c15-14(16)18-25(23,24)12-6-4-10(5-7-12)17-13(20)9-2-1-3-11(8-9)19(21)22/h1-8H,(H,17,20)(H4,15,16,18)/p+1
InChIKeyLDYOWKUIGHABAI-UHFFFAOYSA-O
MW364.36 g/mol
LogP-1.11
Rot. Bonds5

About diaminomethylidene-[4-[(3-nitrobenzoyl)amino]phenyl]sulfonylazanium

diaminomethylidene-[4-[(3-nitrobenzoyl)amino]phenyl]sulfonylazanium (PubChem CID 2245261) has the molecular formula C14H14N5O5S+ and a molecular weight of 364.36 g/mol. Its IUPAC name is diaminomethylidene-[4-[(3-nitrobenzoyl)amino]phenyl]sulfonylazanium.

Molecular Properties

Compound Namediaminomethylidene-[4-[(3-nitrobenzoyl)amino]phenyl]sulfonylazanium
PubChem CID2245261
Molecular FormulaC14H14N5O5S+
Molecular Weight364.36 g/mol
Exact Mass364.07
IUPAC Namediaminomethylidene-[4-[(3-nitrobenzoyl)amino]phenyl]sulfonylazanium
SMILESNC(N)=[NH+]S(=O)(=O)c1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C14H13N5O5S/c15-14(16)18-25(23,24)12-6-4-10(5-7-12)17-13(20)9-2-1-3-11(8-9)19(21)22/h1-8H,(H,17,20)(H4,15,16,18)/p+1
InChIKeyLDYOWKUIGHABAI-UHFFFAOYSA-O
XLogP-1.11
TPSA172.39 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.36
LogP ≤ 5-1.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze diaminomethylidene-[4-[(3-nitrobenzoyl)amino]phenyl]sulfonylazanium with MolForge

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

Launch Full Analysis

Related Compounds

4-[(3-nitrobenzoyl)amino]benzenesulfonyl chloride
CID 13315406
3-[(3-nitrobenzoyl)amino]benzamide
CID 25431511
3-nitro-N-(4-piperidin-1-ylsulfonylphenyl)benzamide
CID 1011529
3-nitro-N-[3-[(3-nitrobenzoyl)amino]phenyl]benzamide;hydrate
CID 45052608
3-nitro-N-[4-(trifluoromethyl)phenyl]benzamide
CID 709324
N-[4-(dimethylamino)phenyl]-3-nitrobenzamide
CID 870378
N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-3-nitrobenzamide
CID 1011635
N-[3-(dimethylsulfamoyl)phenyl]-3-nitrobenzamide
CID 9093681
N-(3-anilinophenyl)-3-nitrobenzamide
CID 78799022
N-[4-(2-bromoethyl)phenyl]-3-nitrobenzamide
CID 114310201
3-nitro-N-(4-propylphenyl)benzamide
CID 8803025
N-(3,4-dimethoxyphenyl)-3-nitrobenzamide
CID 822743

Frequently Asked Questions

What is the IUPAC name of diaminomethylidene-[4-[(3-nitrobenzoyl)amino]phenyl]sulfonylazanium?
The IUPAC name of diaminomethylidene-[4-[(3-nitrobenzoyl)amino]phenyl]sulfonylazanium (CID 2245261) is diaminomethylidene-[4-[(3-nitrobenzoyl)amino]phenyl]sulfonylazanium.
What is the SMILES notation for diaminomethylidene-[4-[(3-nitrobenzoyl)amino]phenyl]sulfonylazanium?
The canonical SMILES for diaminomethylidene-[4-[(3-nitrobenzoyl)amino]phenyl]sulfonylazanium is NC(N)=[NH+]S(=O)(=O)c1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of diaminomethylidene-[4-[(3-nitrobenzoyl)amino]phenyl]sulfonylazanium?
The InChIKey is LDYOWKUIGHABAI-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H13N5O5S/c15-14(16)18-25(23,24)12-6-4-10(5-7-12)17-13(20)9-2-1-3-11(8-9)19(21)22/h1-8H,(H,17,20)(H4,15,16,18)/p+1.
What are the key properties of diaminomethylidene-[4-[(3-nitrobenzoyl)amino]phenyl]sulfonylazanium?
diaminomethylidene-[4-[(3-nitrobenzoyl)amino]phenyl]sulfonylazanium has a molecular weight of 364.36 g/mol, XLogP of -1.11, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diaminomethylidene-[4-[(3-nitrobenzoyl)amino]phenyl]sulfonylazanium is sourced from PubChem (CID 2245261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).