2-aminobenzenesulfonic acid;N-(1,3-benzothiazol-2-yldisulfanyl)cyclohexanamine

C19H23N3O3S4 — CID 175412087

IUPAC2-aminobenzenesulfonic acid;N-(1,3-benzothiazol-2-yldisulfanyl)cyclohexanamine
SMILESNc1ccccc1S(=O)(=O)O.c1ccc2sc(SSNC3CCCCC3)nc2c1
InChIInChI=1S/C13H16N2S3.C6H7NO3S/c1-2-6-10(7-3-1)15-18-17-13-14-11-8-4-5-9-12(11)16-13;7-5-3-1-2-4-6(5)11(8,9)10/h4-5,8-10,15H,1-3,6-7H2;1-4H,7H2,(H,8,9,10)
InChIKeyIHIFCJLKVGYZSR-UHFFFAOYSA-N
MW469.68 g/mol
LogP5.39
Rot. Bonds5

About 2-aminobenzenesulfonic acid;N-(1,3-benzothiazol-2-yldisulfanyl)cyclohexanamine

2-aminobenzenesulfonic acid;N-(1,3-benzothiazol-2-yldisulfanyl)cyclohexanamine (PubChem CID 175412087) has the molecular formula C19H23N3O3S4 and a molecular weight of 469.68 g/mol. Its IUPAC name is 2-aminobenzenesulfonic acid;N-(1,3-benzothiazol-2-yldisulfanyl)cyclohexanamine.

Molecular Properties

Compound Name2-aminobenzenesulfonic acid;N-(1,3-benzothiazol-2-yldisulfanyl)cyclohexanamine
PubChem CID175412087
Molecular FormulaC19H23N3O3S4
Molecular Weight469.68 g/mol
Exact Mass469.06
IUPAC Name2-aminobenzenesulfonic acid;N-(1,3-benzothiazol-2-yldisulfanyl)cyclohexanamine
SMILESNc1ccccc1S(=O)(=O)O.c1ccc2sc(SSNC3CCCCC3)nc2c1
InChIInChI=1S/C13H16N2S3.C6H7NO3S/c1-2-6-10(7-3-1)15-18-17-13-14-11-8-4-5-9-12(11)16-13;7-5-3-1-2-4-6(5)11(8,9)10/h4-5,8-10,15H,1-3,6-7H2;1-4H,7H2,(H,8,9,10)
InChIKeyIHIFCJLKVGYZSR-UHFFFAOYSA-N
XLogP5.39
TPSA105.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.68
LogP ≤ 55.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-aminobenzenesulfonic acid;N-(1,3-benzothiazol-2-yldisulfanyl)cyclohexanamine 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

N-(1,3-benzothiazol-2-ylsulfanyl)cyclohexanamine;sulfane
CID 88655947
N-(1,3-benzothiazol-2-ylsulfanyl)cyclohexanamine;1,1-diphenylguanidine
CID 159128768
N-(1,3-benzothiazol-2-ylsulfanyl)cyclohexanamine;7-thiabicyclo[4.1.0]hepta-2,4-dien-1-ol
CID 88802401
2-amino-N-cycloheptylbenzenesulfonamide
CID 28590104
1-(1,3-benzothiazol-2-yl)-3-cycloheptylurea
CID 30264876
N-(1,3-benzothiazol-2-yl)cyclopentanecarboxamide
CID 835551
N-(2-amino-1-cyclohexylethyl)-2-(1,3-benzothiazol-2-ylsulfanyl)acetamide;hydrochloride
CID 119590714
N-(1,3-benzothiazol-2-yldisulfanyl)-1-methylcyclohexan-1-amine
CID 21441506
2-(1,3-benzothiazol-2-ylsulfanyl)-N-cyclopentyloxyacetamide
CID 83202439
N-(1,3-benzothiazol-2-ylsulfanyl)-N-cyclohexylthiohydroxylamine
CID 158162347
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-hydroxycyclohexyl)acetamide
CID 43388703
2-(2-chlorocyclopentyl)sulfanyl-1,3-benzothiazole
CID 16762346

Frequently Asked Questions

What is the IUPAC name of 2-aminobenzenesulfonic acid;N-(1,3-benzothiazol-2-yldisulfanyl)cyclohexanamine?
The IUPAC name of 2-aminobenzenesulfonic acid;N-(1,3-benzothiazol-2-yldisulfanyl)cyclohexanamine (CID 175412087) is 2-aminobenzenesulfonic acid;N-(1,3-benzothiazol-2-yldisulfanyl)cyclohexanamine.
What is the SMILES notation for 2-aminobenzenesulfonic acid;N-(1,3-benzothiazol-2-yldisulfanyl)cyclohexanamine?
The canonical SMILES for 2-aminobenzenesulfonic acid;N-(1,3-benzothiazol-2-yldisulfanyl)cyclohexanamine is Nc1ccccc1S(=O)(=O)O.c1ccc2sc(SSNC3CCCCC3)nc2c1.
What is the InChIKey of 2-aminobenzenesulfonic acid;N-(1,3-benzothiazol-2-yldisulfanyl)cyclohexanamine?
The InChIKey is IHIFCJLKVGYZSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2S3.C6H7NO3S/c1-2-6-10(7-3-1)15-18-17-13-14-11-8-4-5-9-12(11)16-13;7-5-3-1-2-4-6(5)11(8,9)10/h4-5,8-10,15H,1-3,6-7H2;1-4H,7H2,(H,8,9,10).
What are the key properties of 2-aminobenzenesulfonic acid;N-(1,3-benzothiazol-2-yldisulfanyl)cyclohexanamine?
2-aminobenzenesulfonic acid;N-(1,3-benzothiazol-2-yldisulfanyl)cyclohexanamine has a molecular weight of 469.68 g/mol, XLogP of 5.39, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminobenzenesulfonic acid;N-(1,3-benzothiazol-2-yldisulfanyl)cyclohexanamine is sourced from PubChem (CID 175412087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).