3-[(3-sulfamoylphenyl)iminomethylideneamino]benzenesulfonamide

C13H12N4O4S2 — CID 163451319

IUPAC3-[(3-sulfamoylphenyl)iminomethylideneamino]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(N=C=Nc2cccc(S(N)(=O)=O)c2)c1
InChIInChI=1S/C13H12N4O4S2/c14-22(18,19)12-5-1-3-10(7-12)16-9-17-11-4-2-6-13(8-11)23(15,20)21/h1-8H,(H2,14,18,19)(H2,15,20,21)
InChIKeyBGVOATMEZWYZSY-UHFFFAOYSA-N
MW352.40 g/mol
LogP1.12
Rot. Bonds4

About 3-[(3-sulfamoylphenyl)iminomethylideneamino]benzenesulfonamide

3-[(3-sulfamoylphenyl)iminomethylideneamino]benzenesulfonamide (PubChem CID 163451319) has the molecular formula C13H12N4O4S2 and a molecular weight of 352.40 g/mol. Its IUPAC name is 3-[(3-sulfamoylphenyl)iminomethylideneamino]benzenesulfonamide.

Molecular Properties

Compound Name3-[(3-sulfamoylphenyl)iminomethylideneamino]benzenesulfonamide
PubChem CID163451319
Molecular FormulaC13H12N4O4S2
Molecular Weight352.40 g/mol
Exact Mass352.03
IUPAC Name3-[(3-sulfamoylphenyl)iminomethylideneamino]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(N=C=Nc2cccc(S(N)(=O)=O)c2)c1
InChIInChI=1S/C13H12N4O4S2/c14-22(18,19)12-5-1-3-10(7-12)16-9-17-11-4-2-6-13(8-11)23(15,20)21/h1-8H,(H2,14,18,19)(H2,15,20,21)
InChIKeyBGVOATMEZWYZSY-UHFFFAOYSA-N
XLogP1.12
TPSA145.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.40
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

benzene-1,3-disulfonamide
CID 3090044
3-iodobenzenesulfonamide
CID 11219806
3-methylbenzenesulfonamide
CID 69347063
N'-(3-sulfamoylphenyl)cyclopentanecarboximidamide
CID 63178909
potassium 3-chlorobenzenesulfonamide
CID 19353487
3-methylsulfonylbenzenesulfonamide;hydrochloride
CID 172691071
3-[(2-amino-7-hydroxynaphthalen-1-yl)diazenyl]benzenesulfonamide
CID 136661919
3-[(4-amino-6-hydroxynaphthalen-1-yl)diazenyl]benzenesulfonamide
CID 162662188
3-[(E)-hydroxyiminomethyl]benzenesulfonamide
CID 18461687
3-methoxybenzenesulfonamide
CID 14763060
3-(hydroxymethyl)benzenesulfonamide
CID 23133799
N-diazo-3-isocyanatobenzenesulfonamide
CID 23454245

Frequently Asked Questions

What is the IUPAC name of 3-[(3-sulfamoylphenyl)iminomethylideneamino]benzenesulfonamide?
The IUPAC name of 3-[(3-sulfamoylphenyl)iminomethylideneamino]benzenesulfonamide (CID 163451319) is 3-[(3-sulfamoylphenyl)iminomethylideneamino]benzenesulfonamide.
What is the SMILES notation for 3-[(3-sulfamoylphenyl)iminomethylideneamino]benzenesulfonamide?
The canonical SMILES for 3-[(3-sulfamoylphenyl)iminomethylideneamino]benzenesulfonamide is NS(=O)(=O)c1cccc(N=C=Nc2cccc(S(N)(=O)=O)c2)c1.
What is the InChIKey of 3-[(3-sulfamoylphenyl)iminomethylideneamino]benzenesulfonamide?
The InChIKey is BGVOATMEZWYZSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O4S2/c14-22(18,19)12-5-1-3-10(7-12)16-9-17-11-4-2-6-13(8-11)23(15,20)21/h1-8H,(H2,14,18,19)(H2,15,20,21).
What are the key properties of 3-[(3-sulfamoylphenyl)iminomethylideneamino]benzenesulfonamide?
3-[(3-sulfamoylphenyl)iminomethylideneamino]benzenesulfonamide has a molecular weight of 352.40 g/mol, XLogP of 1.12, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-sulfamoylphenyl)iminomethylideneamino]benzenesulfonamide is sourced from PubChem (CID 163451319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).