3-amino-4-hydroxy-1-N,4-N-dimethylcyclohexa-1,5-diene-1,4-disulfonamide

C8H15N3O5S2 — CID 22450207

IUPAC3-amino-4-hydroxy-1-N,4-N-dimethylcyclohexa-1,5-diene-1,4-disulfonamide
SMILESCNS(=O)(=O)C1=CC(N)C(O)(S(=O)(=O)NC)C=C1
InChIInChI=1S/C8H15N3O5S2/c1-10-17(13,14)6-3-4-8(12,7(9)5-6)18(15,16)11-2/h3-5,7,10-12H,9H2,1-2H3
InChIKeyWAZVFSDMKUNMSX-UHFFFAOYSA-N
MW297.36 g/mol
LogP-2.45
Rot. Bonds4

About 3-amino-4-hydroxy-1-N,4-N-dimethylcyclohexa-1,5-diene-1,4-disulfonamide

3-amino-4-hydroxy-1-N,4-N-dimethylcyclohexa-1,5-diene-1,4-disulfonamide (PubChem CID 22450207) has the molecular formula C8H15N3O5S2 and a molecular weight of 297.36 g/mol. Its IUPAC name is 3-amino-4-hydroxy-1-N,4-N-dimethylcyclohexa-1,5-diene-1,4-disulfonamide.

Molecular Properties

Compound Name3-amino-4-hydroxy-1-N,4-N-dimethylcyclohexa-1,5-diene-1,4-disulfonamide
PubChem CID22450207
Molecular FormulaC8H15N3O5S2
Molecular Weight297.36 g/mol
Exact Mass297.05
IUPAC Name3-amino-4-hydroxy-1-N,4-N-dimethylcyclohexa-1,5-diene-1,4-disulfonamide
SMILESCNS(=O)(=O)C1=CC(N)C(O)(S(=O)(=O)NC)C=C1
InChIInChI=1S/C8H15N3O5S2/c1-10-17(13,14)6-3-4-8(12,7(9)5-6)18(15,16)11-2/h3-5,7,10-12H,9H2,1-2H3
InChIKeyWAZVFSDMKUNMSX-UHFFFAOYSA-N
XLogP-2.45
TPSA138.59 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 5-2.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-hydroxy-1-N,4-N-dimethylcyclohexa-1,5-diene-1,4-disulfonamide?
The IUPAC name of 3-amino-4-hydroxy-1-N,4-N-dimethylcyclohexa-1,5-diene-1,4-disulfonamide (CID 22450207) is 3-amino-4-hydroxy-1-N,4-N-dimethylcyclohexa-1,5-diene-1,4-disulfonamide.
What is the SMILES notation for 3-amino-4-hydroxy-1-N,4-N-dimethylcyclohexa-1,5-diene-1,4-disulfonamide?
The canonical SMILES for 3-amino-4-hydroxy-1-N,4-N-dimethylcyclohexa-1,5-diene-1,4-disulfonamide is CNS(=O)(=O)C1=CC(N)C(O)(S(=O)(=O)NC)C=C1.
What is the InChIKey of 3-amino-4-hydroxy-1-N,4-N-dimethylcyclohexa-1,5-diene-1,4-disulfonamide?
The InChIKey is WAZVFSDMKUNMSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3O5S2/c1-10-17(13,14)6-3-4-8(12,7(9)5-6)18(15,16)11-2/h3-5,7,10-12H,9H2,1-2H3.
What are the key properties of 3-amino-4-hydroxy-1-N,4-N-dimethylcyclohexa-1,5-diene-1,4-disulfonamide?
3-amino-4-hydroxy-1-N,4-N-dimethylcyclohexa-1,5-diene-1,4-disulfonamide has a molecular weight of 297.36 g/mol, XLogP of -2.45, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-hydroxy-1-N,4-N-dimethylcyclohexa-1,5-diene-1,4-disulfonamide is sourced from PubChem (CID 22450207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).