3-[[4-amino-6-[2-[2-hydroxyethyl(methylsulfonyl)amino]ethylamino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;sulfur trioxide

C14H21N7O9S3 — CID 158875852

IUPAC3-[[4-amino-6-[2-[2-hydroxyethyl(methylsulfonyl)amino]ethylamino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;sulfur trioxide
SMILESCS(=O)(=O)N(CCO)CCNc1nc(N)nc(Nc2cccc(S(=O)(=O)O)c2)n1.O=S(=O)=O
InChIInChI=1S/C14H21N7O6S2.O3S/c1-28(23,24)21(7-8-22)6-5-16-13-18-12(15)19-14(20-13)17-10-3-2-4-11(9-10)29(25,26)27;1-4(2)3/h2-4,9,22H,5-8H2,1H3,(H,25,26,27)(H4,15,16,17,18,19,20);
InChIKeyJCKOPTBTQATGDD-UHFFFAOYSA-N
MW527.56 g/mol
LogP-1.89
Rot. Bonds10

About 3-[[4-amino-6-[2-[2-hydroxyethyl(methylsulfonyl)amino]ethylamino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;sulfur trioxide

3-[[4-amino-6-[2-[2-hydroxyethyl(methylsulfonyl)amino]ethylamino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;sulfur trioxide (PubChem CID 158875852) has the molecular formula C14H21N7O9S3 and a molecular weight of 527.56 g/mol. Its IUPAC name is 3-[[4-amino-6-[2-[2-hydroxyethyl(methylsulfonyl)amino]ethylamino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;sulfur trioxide.

Molecular Properties

Compound Name3-[[4-amino-6-[2-[2-hydroxyethyl(methylsulfonyl)amino]ethylamino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;sulfur trioxide
PubChem CID158875852
Molecular FormulaC14H21N7O9S3
Molecular Weight527.56 g/mol
Exact Mass527.06
IUPAC Name3-[[4-amino-6-[2-[2-hydroxyethyl(methylsulfonyl)amino]ethylamino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;sulfur trioxide
SMILESCS(=O)(=O)N(CCO)CCNc1nc(N)nc(Nc2cccc(S(=O)(=O)O)c2)n1.O=S(=O)=O
InChIInChI=1S/C14H21N7O6S2.O3S/c1-28(23,24)21(7-8-22)6-5-16-13-18-12(15)19-14(20-13)17-10-3-2-4-11(9-10)29(25,26)27;1-4(2)3/h2-4,9,22H,5-8H2,1H3,(H,25,26,27)(H4,15,16,17,18,19,20);
InChIKeyJCKOPTBTQATGDD-UHFFFAOYSA-N
XLogP-1.89
TPSA251.94 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.56
LogP ≤ 5-1.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-amino-6-[2-[2-hydroxyethyl(methylsulfonyl)amino]ethylamino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;sulfur trioxide?
The IUPAC name of 3-[[4-amino-6-[2-[2-hydroxyethyl(methylsulfonyl)amino]ethylamino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;sulfur trioxide (CID 158875852) is 3-[[4-amino-6-[2-[2-hydroxyethyl(methylsulfonyl)amino]ethylamino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;sulfur trioxide.
What is the SMILES notation for 3-[[4-amino-6-[2-[2-hydroxyethyl(methylsulfonyl)amino]ethylamino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;sulfur trioxide?
The canonical SMILES for 3-[[4-amino-6-[2-[2-hydroxyethyl(methylsulfonyl)amino]ethylamino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;sulfur trioxide is CS(=O)(=O)N(CCO)CCNc1nc(N)nc(Nc2cccc(S(=O)(=O)O)c2)n1.O=S(=O)=O.
What is the InChIKey of 3-[[4-amino-6-[2-[2-hydroxyethyl(methylsulfonyl)amino]ethylamino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;sulfur trioxide?
The InChIKey is JCKOPTBTQATGDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N7O6S2.O3S/c1-28(23,24)21(7-8-22)6-5-16-13-18-12(15)19-14(20-13)17-10-3-2-4-11(9-10)29(25,26)27;1-4(2)3/h2-4,9,22H,5-8H2,1H3,(H,25,26,27)(H4,15,16,17,18,19,20);.
What are the key properties of 3-[[4-amino-6-[2-[2-hydroxyethyl(methylsulfonyl)amino]ethylamino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;sulfur trioxide?
3-[[4-amino-6-[2-[2-hydroxyethyl(methylsulfonyl)amino]ethylamino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;sulfur trioxide has a molecular weight of 527.56 g/mol, XLogP of -1.89, 10 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-amino-6-[2-[2-hydroxyethyl(methylsulfonyl)amino]ethylamino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;sulfur trioxide is sourced from PubChem (CID 158875852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).