3-amino-4-sulfanylbenzenesulfonamide

C6H8N2O2S2 — CID 43298928

IUPAC3-amino-4-sulfanylbenzenesulfonamide
SMILESNc1cc(S(N)(=O)=O)ccc1S
InChIInChI=1S/C6H8N2O2S2/c7-5-3-4(12(8,9)10)1-2-6(5)11/h1-3,11H,7H2,(H2,8,9,10)
InChIKeyDJGRGJCBWPRBPI-UHFFFAOYSA-N
MW204.28 g/mol
LogP0.20
Rot. Bonds1

About 3-amino-4-sulfanylbenzenesulfonamide

3-amino-4-sulfanylbenzenesulfonamide (PubChem CID 43298928) has the molecular formula C6H8N2O2S2 and a molecular weight of 204.28 g/mol. Its IUPAC name is 3-amino-4-sulfanylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-sulfanylbenzenesulfonamide
PubChem CID43298928
Molecular FormulaC6H8N2O2S2
Molecular Weight204.28 g/mol
Exact Mass204.00
IUPAC Name3-amino-4-sulfanylbenzenesulfonamide
SMILESNc1cc(S(N)(=O)=O)ccc1S
InChIInChI=1S/C6H8N2O2S2/c7-5-3-4(12(8,9)10)1-2-6(5)11/h1-3,11H,7H2,(H2,8,9,10)
InChIKeyDJGRGJCBWPRBPI-UHFFFAOYSA-N
XLogP0.20
TPSA86.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.28
LogP ≤ 50.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

methyl 3-amino-4-sulfanylbenzenesulfonate
CID 22351666
sodium 2-amino-4-sulfamoylphenolate
CID 102504170
CID 89189737
CID 89189737
2-amino-4-sulfamoylbenzenesulfonic acid
CID 152765505
4-sulfanyl-3-(trifluoromethoxy)benzenesulfonamide
CID 170999351
3-amino-4-(hydroxymethyl)benzenesulfonamide
CID 67323774
3-amino-4-[cyclopropyl(methyl)amino]benzenesulfonamide
CID 43264692
3-amino-4-(propan-2-ylamino)benzenesulfonamide
CID 43153415
3-amino-4-ethylsulfanylbenzenesulfonamide
CID 43153489
benzene-1,3-disulfonamide
CID 3090044
4-amino-3-cyanobenzenesulfonamide
CID 45080631
CID 159358457
CID 159358457

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-sulfanylbenzenesulfonamide?
The IUPAC name of 3-amino-4-sulfanylbenzenesulfonamide (CID 43298928) is 3-amino-4-sulfanylbenzenesulfonamide.
What is the SMILES notation for 3-amino-4-sulfanylbenzenesulfonamide?
The canonical SMILES for 3-amino-4-sulfanylbenzenesulfonamide is Nc1cc(S(N)(=O)=O)ccc1S.
What is the InChIKey of 3-amino-4-sulfanylbenzenesulfonamide?
The InChIKey is DJGRGJCBWPRBPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O2S2/c7-5-3-4(12(8,9)10)1-2-6(5)11/h1-3,11H,7H2,(H2,8,9,10).
What are the key properties of 3-amino-4-sulfanylbenzenesulfonamide?
3-amino-4-sulfanylbenzenesulfonamide has a molecular weight of 204.28 g/mol, XLogP of 0.20, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-sulfanylbenzenesulfonamide is sourced from PubChem (CID 43298928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).