3-[[4-[bis(2-hydroxyethyl)amino]-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid

C16H25N7O7S2 — CID 58340277

IUPAC3-[[4-[bis(2-hydroxyethyl)amino]-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
SMILESCS(=O)(=O)NCCNc1nc(Nc2cccc(S(=O)(=O)O)c2)nc(N(CCO)CCO)n1
InChIInChI=1S/C16H25N7O7S2/c1-31(26,27)18-6-5-17-14-20-15(22-16(21-14)23(7-9-24)8-10-25)19-12-3-2-4-13(11-12)32(28,29)30/h2-4,11,18,24-25H,5-10H2,1H3,(H,28,29,30)(H2,17,19,20,21,22)
InChIKeyWXERSTOCQFRYEW-UHFFFAOYSA-N
MW491.55 g/mol
LogP-1.39
Rot. Bonds13

About 3-[[4-[bis(2-hydroxyethyl)amino]-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid

3-[[4-[bis(2-hydroxyethyl)amino]-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid (PubChem CID 58340277) has the molecular formula C16H25N7O7S2 and a molecular weight of 491.55 g/mol. Its IUPAC name is 3-[[4-[bis(2-hydroxyethyl)amino]-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid.

Molecular Properties

Compound Name3-[[4-[bis(2-hydroxyethyl)amino]-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
PubChem CID58340277
Molecular FormulaC16H25N7O7S2
Molecular Weight491.55 g/mol
Exact Mass491.13
IUPAC Name3-[[4-[bis(2-hydroxyethyl)amino]-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
SMILESCS(=O)(=O)NCCNc1nc(Nc2cccc(S(=O)(=O)O)c2)nc(N(CCO)CCO)n1
InChIInChI=1S/C16H25N7O7S2/c1-31(26,27)18-6-5-17-14-20-15(22-16(21-14)23(7-9-24)8-10-25)19-12-3-2-4-13(11-12)32(28,29)30/h2-4,11,18,24-25H,5-10H2,1H3,(H,28,29,30)(H2,17,19,20,21,22)
InChIKeyWXERSTOCQFRYEW-UHFFFAOYSA-N
XLogP-1.39
TPSA206.97 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500491.55
LogP ≤ 5-1.39
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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 3-[[4-[bis(2-hydroxyethyl)amino]-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid?
The IUPAC name of 3-[[4-[bis(2-hydroxyethyl)amino]-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid (CID 58340277) is 3-[[4-[bis(2-hydroxyethyl)amino]-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid.
What is the SMILES notation for 3-[[4-[bis(2-hydroxyethyl)amino]-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid?
The canonical SMILES for 3-[[4-[bis(2-hydroxyethyl)amino]-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid is CS(=O)(=O)NCCNc1nc(Nc2cccc(S(=O)(=O)O)c2)nc(N(CCO)CCO)n1.
What is the InChIKey of 3-[[4-[bis(2-hydroxyethyl)amino]-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid?
The InChIKey is WXERSTOCQFRYEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N7O7S2/c1-31(26,27)18-6-5-17-14-20-15(22-16(21-14)23(7-9-24)8-10-25)19-12-3-2-4-13(11-12)32(28,29)30/h2-4,11,18,24-25H,5-10H2,1H3,(H,28,29,30)(H2,17,19,20,21,22).
What are the key properties of 3-[[4-[bis(2-hydroxyethyl)amino]-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid?
3-[[4-[bis(2-hydroxyethyl)amino]-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid has a molecular weight of 491.55 g/mol, XLogP of -1.39, 13 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[bis(2-hydroxyethyl)amino]-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid is sourced from PubChem (CID 58340277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).