2-(2,6-diamino-4-methylsulfonylanilino)acetic acid

C9H13N3O4S — CID 21238964

IUPAC2-(2,6-diamino-4-methylsulfonylanilino)acetic acid
SMILESCS(=O)(=O)c1cc(N)c(NCC(=O)O)c(N)c1
InChIInChI=1S/C9H13N3O4S/c1-17(15,16)5-2-6(10)9(7(11)3-5)12-4-8(13)14/h2-3,12H,4,10-11H2,1H3,(H,13,14)
InChIKeySILNTXNQCNJUCW-UHFFFAOYSA-N
MW259.29 g/mol
LogP-0.25
Rot. Bonds4

About 2-(2,6-diamino-4-methylsulfonylanilino)acetic acid

2-(2,6-diamino-4-methylsulfonylanilino)acetic acid (PubChem CID 21238964) has the molecular formula C9H13N3O4S and a molecular weight of 259.29 g/mol. Its IUPAC name is 2-(2,6-diamino-4-methylsulfonylanilino)acetic acid.

Molecular Properties

Compound Name2-(2,6-diamino-4-methylsulfonylanilino)acetic acid
PubChem CID21238964
Molecular FormulaC9H13N3O4S
Molecular Weight259.29 g/mol
Exact Mass259.06
IUPAC Name2-(2,6-diamino-4-methylsulfonylanilino)acetic acid
SMILESCS(=O)(=O)c1cc(N)c(NCC(=O)O)c(N)c1
InChIInChI=1S/C9H13N3O4S/c1-17(15,16)5-2-6(10)9(7(11)3-5)12-4-8(13)14/h2-3,12H,4,10-11H2,1H3,(H,13,14)
InChIKeySILNTXNQCNJUCW-UHFFFAOYSA-N
XLogP-0.25
TPSA135.51 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 5-0.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-diamino-4-methylsulfonylanilino)acetic acid?
The IUPAC name of 2-(2,6-diamino-4-methylsulfonylanilino)acetic acid (CID 21238964) is 2-(2,6-diamino-4-methylsulfonylanilino)acetic acid.
What is the SMILES notation for 2-(2,6-diamino-4-methylsulfonylanilino)acetic acid?
The canonical SMILES for 2-(2,6-diamino-4-methylsulfonylanilino)acetic acid is CS(=O)(=O)c1cc(N)c(NCC(=O)O)c(N)c1.
What is the InChIKey of 2-(2,6-diamino-4-methylsulfonylanilino)acetic acid?
The InChIKey is SILNTXNQCNJUCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O4S/c1-17(15,16)5-2-6(10)9(7(11)3-5)12-4-8(13)14/h2-3,12H,4,10-11H2,1H3,(H,13,14).
What are the key properties of 2-(2,6-diamino-4-methylsulfonylanilino)acetic acid?
2-(2,6-diamino-4-methylsulfonylanilino)acetic acid has a molecular weight of 259.29 g/mol, XLogP of -0.25, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-diamino-4-methylsulfonylanilino)acetic acid is sourced from PubChem (CID 21238964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).