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

C16H25N7O10S3 — CID 59664361

IUPAC3-[[4-[bis(2-hydroxyethyl)amino]-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]-4-sulfinooxybenzenesulfonic acid
SMILESCS(=O)(=O)NCCNc1nc(Nc2cc(S(=O)(=O)O)ccc2OS(=O)O)nc(N(CCO)CCO)n1
InChIInChI=1S/C16H25N7O10S3/c1-35(28,29)18-5-4-17-14-20-15(22-16(21-14)23(6-8-24)7-9-25)19-12-10-11(36(30,31)32)2-3-13(12)33-34(26)27/h2-3,10,18,24-25H,4-9H2,1H3,(H,26,27)(H,30,31,32)(H2,17,19,20,21,22)
InChIKeyQZJMABRMXAVZCY-UHFFFAOYSA-N
MW571.62 g/mol
LogP-1.87
Rot. Bonds15

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

3-[[4-[bis(2-hydroxyethyl)amino]-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]-4-sulfinooxybenzenesulfonic acid (PubChem CID 59664361) has the molecular formula C16H25N7O10S3 and a molecular weight of 571.62 g/mol. Its IUPAC name is 3-[[4-[bis(2-hydroxyethyl)amino]-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]-4-sulfinooxybenzenesulfonic acid.

Molecular Properties

Compound Name3-[[4-[bis(2-hydroxyethyl)amino]-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]-4-sulfinooxybenzenesulfonic acid
PubChem CID59664361
Molecular FormulaC16H25N7O10S3
Molecular Weight571.62 g/mol
Exact Mass571.08
IUPAC Name3-[[4-[bis(2-hydroxyethyl)amino]-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]-4-sulfinooxybenzenesulfonic acid
SMILESCS(=O)(=O)NCCNc1nc(Nc2cc(S(=O)(=O)O)ccc2OS(=O)O)nc(N(CCO)CCO)n1
InChIInChI=1S/C16H25N7O10S3/c1-35(28,29)18-5-4-17-14-20-15(22-16(21-14)23(6-8-24)7-9-25)19-12-10-11(36(30,31)32)2-3-13(12)33-34(26)27/h2-3,10,18,24-25H,4-9H2,1H3,(H,26,27)(H,30,31,32)(H2,17,19,20,21,22)
InChIKeyQZJMABRMXAVZCY-UHFFFAOYSA-N
XLogP-1.87
TPSA253.50 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500571.62
LogP ≤ 5-1.87
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', '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]-4-sulfinooxybenzenesulfonic acid?
The IUPAC name of 3-[[4-[bis(2-hydroxyethyl)amino]-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]-4-sulfinooxybenzenesulfonic acid (CID 59664361) is 3-[[4-[bis(2-hydroxyethyl)amino]-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]-4-sulfinooxybenzenesulfonic acid.
What is the SMILES notation for 3-[[4-[bis(2-hydroxyethyl)amino]-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]-4-sulfinooxybenzenesulfonic acid?
The canonical SMILES for 3-[[4-[bis(2-hydroxyethyl)amino]-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]-4-sulfinooxybenzenesulfonic acid is CS(=O)(=O)NCCNc1nc(Nc2cc(S(=O)(=O)O)ccc2OS(=O)O)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]-4-sulfinooxybenzenesulfonic acid?
The InChIKey is QZJMABRMXAVZCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N7O10S3/c1-35(28,29)18-5-4-17-14-20-15(22-16(21-14)23(6-8-24)7-9-25)19-12-10-11(36(30,31)32)2-3-13(12)33-34(26)27/h2-3,10,18,24-25H,4-9H2,1H3,(H,26,27)(H,30,31,32)(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]-4-sulfinooxybenzenesulfonic acid?
3-[[4-[bis(2-hydroxyethyl)amino]-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]-4-sulfinooxybenzenesulfonic acid has a molecular weight of 571.62 g/mol, XLogP of -1.87, 15 rotatable bonds, 7 hydrogen bond donors, and 14 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]-4-sulfinooxybenzenesulfonic acid is sourced from PubChem (CID 59664361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).