4-[[[4-chloro-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]methyl]benzenesulfonamide

C16H15ClN6O3S — CID 177379251

IUPAC4-[[[4-chloro-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]methyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(CNc2nc(Cl)nc(Nc3ccc(O)cc3)n2)cc1
InChIInChI=1S/C16H15ClN6O3S/c17-14-21-15(19-9-10-1-7-13(8-2-10)27(18,25)26)23-16(22-14)20-11-3-5-12(24)6-4-11/h1-8,24H,9H2,(H2,18,25,26)(H2,19,20,21,22,23)
InChIKeyIFRQFKKVGZRIBZ-UHFFFAOYSA-N
MW406.86 g/mol
LogP2.23
Rot. Bonds6

About 4-[[[4-chloro-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]methyl]benzenesulfonamide

4-[[[4-chloro-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]methyl]benzenesulfonamide (PubChem CID 177379251) has the molecular formula C16H15ClN6O3S and a molecular weight of 406.86 g/mol. Its IUPAC name is 4-[[[4-chloro-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[[[4-chloro-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]methyl]benzenesulfonamide
PubChem CID177379251
Molecular FormulaC16H15ClN6O3S
Molecular Weight406.86 g/mol
Exact Mass406.06
IUPAC Name4-[[[4-chloro-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]methyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(CNc2nc(Cl)nc(Nc3ccc(O)cc3)n2)cc1
InChIInChI=1S/C16H15ClN6O3S/c17-14-21-15(19-9-10-1-7-13(8-2-10)27(18,25)26)23-16(22-14)20-11-3-5-12(24)6-4-11/h1-8,24H,9H2,(H2,18,25,26)(H2,19,20,21,22,23)
InChIKeyIFRQFKKVGZRIBZ-UHFFFAOYSA-N
XLogP2.23
TPSA143.12 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.86
LogP ≤ 52.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[[4-chloro-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]methyl]benzenesulfonamide?
The IUPAC name of 4-[[[4-chloro-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]methyl]benzenesulfonamide (CID 177379251) is 4-[[[4-chloro-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]methyl]benzenesulfonamide.
What is the SMILES notation for 4-[[[4-chloro-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]methyl]benzenesulfonamide?
The canonical SMILES for 4-[[[4-chloro-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]methyl]benzenesulfonamide is NS(=O)(=O)c1ccc(CNc2nc(Cl)nc(Nc3ccc(O)cc3)n2)cc1.
What is the InChIKey of 4-[[[4-chloro-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]methyl]benzenesulfonamide?
The InChIKey is IFRQFKKVGZRIBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN6O3S/c17-14-21-15(19-9-10-1-7-13(8-2-10)27(18,25)26)23-16(22-14)20-11-3-5-12(24)6-4-11/h1-8,24H,9H2,(H2,18,25,26)(H2,19,20,21,22,23).
What are the key properties of 4-[[[4-chloro-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]methyl]benzenesulfonamide?
4-[[[4-chloro-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]methyl]benzenesulfonamide has a molecular weight of 406.86 g/mol, XLogP of 2.23, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-chloro-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]methyl]benzenesulfonamide is sourced from PubChem (CID 177379251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).