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

C14H17ClN6O4S — CID 59105497

IUPAC4-[[4-(2-acetamidoethylamino)-6-chloro-1,3,5-triazin-2-yl]amino]-2-methylbenzenesulfonic acid
SMILESCC(=O)NCCNc1nc(Cl)nc(Nc2ccc(S(=O)(=O)O)c(C)c2)n1
InChIInChI=1S/C14H17ClN6O4S/c1-8-7-10(3-4-11(8)26(23,24)25)18-14-20-12(15)19-13(21-14)17-6-5-16-9(2)22/h3-4,7H,5-6H2,1-2H3,(H,16,22)(H,23,24,25)(H2,17,18,19,20,21)
InChIKeyIXPHUOQMDNFWCC-UHFFFAOYSA-N
MW400.85 g/mol
LogP1.37
Rot. Bonds7

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

4-[[4-(2-acetamidoethylamino)-6-chloro-1,3,5-triazin-2-yl]amino]-2-methylbenzenesulfonic acid (PubChem CID 59105497) has the molecular formula C14H17ClN6O4S and a molecular weight of 400.85 g/mol. Its IUPAC name is 4-[[4-(2-acetamidoethylamino)-6-chloro-1,3,5-triazin-2-yl]amino]-2-methylbenzenesulfonic acid.

Molecular Properties

Compound Name4-[[4-(2-acetamidoethylamino)-6-chloro-1,3,5-triazin-2-yl]amino]-2-methylbenzenesulfonic acid
PubChem CID59105497
Molecular FormulaC14H17ClN6O4S
Molecular Weight400.85 g/mol
Exact Mass400.07
IUPAC Name4-[[4-(2-acetamidoethylamino)-6-chloro-1,3,5-triazin-2-yl]amino]-2-methylbenzenesulfonic acid
SMILESCC(=O)NCCNc1nc(Cl)nc(Nc2ccc(S(=O)(=O)O)c(C)c2)n1
InChIInChI=1S/C14H17ClN6O4S/c1-8-7-10(3-4-11(8)26(23,24)25)18-14-20-12(15)19-13(21-14)17-6-5-16-9(2)22/h3-4,7H,5-6H2,1-2H3,(H,16,22)(H,23,24,25)(H2,17,18,19,20,21)
InChIKeyIXPHUOQMDNFWCC-UHFFFAOYSA-N
XLogP1.37
TPSA146.20 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.85
LogP ≤ 51.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-acetamidoethylamino)-6-chloro-1,3,5-triazin-2-yl]amino]-2-methylbenzenesulfonic acid?
The IUPAC name of 4-[[4-(2-acetamidoethylamino)-6-chloro-1,3,5-triazin-2-yl]amino]-2-methylbenzenesulfonic acid (CID 59105497) is 4-[[4-(2-acetamidoethylamino)-6-chloro-1,3,5-triazin-2-yl]amino]-2-methylbenzenesulfonic acid.
What is the SMILES notation for 4-[[4-(2-acetamidoethylamino)-6-chloro-1,3,5-triazin-2-yl]amino]-2-methylbenzenesulfonic acid?
The canonical SMILES for 4-[[4-(2-acetamidoethylamino)-6-chloro-1,3,5-triazin-2-yl]amino]-2-methylbenzenesulfonic acid is CC(=O)NCCNc1nc(Cl)nc(Nc2ccc(S(=O)(=O)O)c(C)c2)n1.
What is the InChIKey of 4-[[4-(2-acetamidoethylamino)-6-chloro-1,3,5-triazin-2-yl]amino]-2-methylbenzenesulfonic acid?
The InChIKey is IXPHUOQMDNFWCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN6O4S/c1-8-7-10(3-4-11(8)26(23,24)25)18-14-20-12(15)19-13(21-14)17-6-5-16-9(2)22/h3-4,7H,5-6H2,1-2H3,(H,16,22)(H,23,24,25)(H2,17,18,19,20,21).
What are the key properties of 4-[[4-(2-acetamidoethylamino)-6-chloro-1,3,5-triazin-2-yl]amino]-2-methylbenzenesulfonic acid?
4-[[4-(2-acetamidoethylamino)-6-chloro-1,3,5-triazin-2-yl]amino]-2-methylbenzenesulfonic acid has a molecular weight of 400.85 g/mol, XLogP of 1.37, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-acetamidoethylamino)-6-chloro-1,3,5-triazin-2-yl]amino]-2-methylbenzenesulfonic acid is sourced from PubChem (CID 59105497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).