4-amino-6-chloro-3-N-methylbenzene-1,3-disulfonamide

C7H10ClN3O4S2 — CID 518797

IUPAC4-amino-6-chloro-3-N-methylbenzene-1,3-disulfonamide
SMILESCNS(=O)(=O)c1cc(S(N)(=O)=O)c(Cl)cc1N
InChIInChI=1S/C7H10ClN3O4S2/c1-11-17(14,15)7-3-6(16(10,12)13)4(8)2-5(7)9/h2-3,11H,9H2,1H3,(H2,10,12,13)
InChIKeyHZLMCYKKQJTLER-UHFFFAOYSA-N
MW299.76 g/mol
LogP-0.52
Rot. Bonds3

About 4-amino-6-chloro-3-N-methylbenzene-1,3-disulfonamide

4-amino-6-chloro-3-N-methylbenzene-1,3-disulfonamide (PubChem CID 518797) has the molecular formula C7H10ClN3O4S2 and a molecular weight of 299.76 g/mol. Its IUPAC name is 4-amino-6-chloro-3-N-methylbenzene-1,3-disulfonamide.

Molecular Properties

Compound Name4-amino-6-chloro-3-N-methylbenzene-1,3-disulfonamide
PubChem CID518797
Molecular FormulaC7H10ClN3O4S2
Molecular Weight299.76 g/mol
Exact Mass298.98
IUPAC Name4-amino-6-chloro-3-N-methylbenzene-1,3-disulfonamide
SMILESCNS(=O)(=O)c1cc(S(N)(=O)=O)c(Cl)cc1N
InChIInChI=1S/C7H10ClN3O4S2/c1-11-17(14,15)7-3-6(16(10,12)13)4(8)2-5(7)9/h2-3,11H,9H2,1H3,(H2,10,12,13)
InChIKeyHZLMCYKKQJTLER-UHFFFAOYSA-N
XLogP-0.52
TPSA132.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.76
LogP ≤ 5-0.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-6-chloro-3-N-methylbenzene-1,3-disulfonamide?
The IUPAC name of 4-amino-6-chloro-3-N-methylbenzene-1,3-disulfonamide (CID 518797) is 4-amino-6-chloro-3-N-methylbenzene-1,3-disulfonamide.
What is the SMILES notation for 4-amino-6-chloro-3-N-methylbenzene-1,3-disulfonamide?
The canonical SMILES for 4-amino-6-chloro-3-N-methylbenzene-1,3-disulfonamide is CNS(=O)(=O)c1cc(S(N)(=O)=O)c(Cl)cc1N.
What is the InChIKey of 4-amino-6-chloro-3-N-methylbenzene-1,3-disulfonamide?
The InChIKey is HZLMCYKKQJTLER-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10ClN3O4S2/c1-11-17(14,15)7-3-6(16(10,12)13)4(8)2-5(7)9/h2-3,11H,9H2,1H3,(H2,10,12,13).
What are the key properties of 4-amino-6-chloro-3-N-methylbenzene-1,3-disulfonamide?
4-amino-6-chloro-3-N-methylbenzene-1,3-disulfonamide has a molecular weight of 299.76 g/mol, XLogP of -0.52, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-chloro-3-N-methylbenzene-1,3-disulfonamide is sourced from PubChem (CID 518797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).