2-amino-4-[(4-chloro-6-thiomorpholin-4-yl-1,3,5-triazin-2-yl)amino]benzenesulfonic acid

C13H15ClN6O3S2 — CID 20645254

IUPAC2-amino-4-[(4-chloro-6-thiomorpholin-4-yl-1,3,5-triazin-2-yl)amino]benzenesulfonic acid
SMILESNc1cc(Nc2nc(Cl)nc(N3CCSCC3)n2)ccc1S(=O)(=O)O
InChIInChI=1S/C13H15ClN6O3S2/c14-11-17-12(19-13(18-11)20-3-5-24-6-4-20)16-8-1-2-10(9(15)7-8)25(21,22)23/h1-2,7H,3-6,15H2,(H,21,22,23)(H,16,17,18,19)
InChIKeyLDBXDZDRESONHB-UHFFFAOYSA-N
MW402.89 g/mol
LogP1.65
Rot. Bonds4

About 2-amino-4-[(4-chloro-6-thiomorpholin-4-yl-1,3,5-triazin-2-yl)amino]benzenesulfonic acid

2-amino-4-[(4-chloro-6-thiomorpholin-4-yl-1,3,5-triazin-2-yl)amino]benzenesulfonic acid (PubChem CID 20645254) has the molecular formula C13H15ClN6O3S2 and a molecular weight of 402.89 g/mol. Its IUPAC name is 2-amino-4-[(4-chloro-6-thiomorpholin-4-yl-1,3,5-triazin-2-yl)amino]benzenesulfonic acid.

Molecular Properties

Compound Name2-amino-4-[(4-chloro-6-thiomorpholin-4-yl-1,3,5-triazin-2-yl)amino]benzenesulfonic acid
PubChem CID20645254
Molecular FormulaC13H15ClN6O3S2
Molecular Weight402.89 g/mol
Exact Mass402.03
IUPAC Name2-amino-4-[(4-chloro-6-thiomorpholin-4-yl-1,3,5-triazin-2-yl)amino]benzenesulfonic acid
SMILESNc1cc(Nc2nc(Cl)nc(N3CCSCC3)n2)ccc1S(=O)(=O)O
InChIInChI=1S/C13H15ClN6O3S2/c14-11-17-12(19-13(18-11)20-3-5-24-6-4-20)16-8-1-2-10(9(15)7-8)25(21,22)23/h1-2,7H,3-6,15H2,(H,21,22,23)(H,16,17,18,19)
InChIKeyLDBXDZDRESONHB-UHFFFAOYSA-N
XLogP1.65
TPSA134.33 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.89
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[(4-chloro-6-thiomorpholin-4-yl-1,3,5-triazin-2-yl)amino]benzenesulfonic acid?
The IUPAC name of 2-amino-4-[(4-chloro-6-thiomorpholin-4-yl-1,3,5-triazin-2-yl)amino]benzenesulfonic acid (CID 20645254) is 2-amino-4-[(4-chloro-6-thiomorpholin-4-yl-1,3,5-triazin-2-yl)amino]benzenesulfonic acid.
What is the SMILES notation for 2-amino-4-[(4-chloro-6-thiomorpholin-4-yl-1,3,5-triazin-2-yl)amino]benzenesulfonic acid?
The canonical SMILES for 2-amino-4-[(4-chloro-6-thiomorpholin-4-yl-1,3,5-triazin-2-yl)amino]benzenesulfonic acid is Nc1cc(Nc2nc(Cl)nc(N3CCSCC3)n2)ccc1S(=O)(=O)O.
What is the InChIKey of 2-amino-4-[(4-chloro-6-thiomorpholin-4-yl-1,3,5-triazin-2-yl)amino]benzenesulfonic acid?
The InChIKey is LDBXDZDRESONHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN6O3S2/c14-11-17-12(19-13(18-11)20-3-5-24-6-4-20)16-8-1-2-10(9(15)7-8)25(21,22)23/h1-2,7H,3-6,15H2,(H,21,22,23)(H,16,17,18,19).
What are the key properties of 2-amino-4-[(4-chloro-6-thiomorpholin-4-yl-1,3,5-triazin-2-yl)amino]benzenesulfonic acid?
2-amino-4-[(4-chloro-6-thiomorpholin-4-yl-1,3,5-triazin-2-yl)amino]benzenesulfonic acid has a molecular weight of 402.89 g/mol, XLogP of 1.65, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[(4-chloro-6-thiomorpholin-4-yl-1,3,5-triazin-2-yl)amino]benzenesulfonic acid is sourced from PubChem (CID 20645254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).