N-[2-[[4-[bis(2-hydroxyethyl)amino]-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]ethyl]methanesulfonamide

C13H28N8O6S2 — CID 118052309

IUPACN-[2-[[4-[bis(2-hydroxyethyl)amino]-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]ethyl]methanesulfonamide
SMILESCS(=O)(=O)NCCNc1nc(NCCNS(C)(=O)=O)nc(N(CCO)CCO)n1
InChIInChI=1S/C13H28N8O6S2/c1-28(24,25)16-5-3-14-11-18-12(15-4-6-17-29(2,26)27)20-13(19-11)21(7-9-22)8-10-23/h16-17,22-23H,3-10H2,1-2H3,(H2,14,15,18,19,20)
InChIKeyKCIZNJYDPPACDK-UHFFFAOYSA-N
MW456.55 g/mol
LogP-3.42
Rot. Bonds15

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

N-[2-[[4-[bis(2-hydroxyethyl)amino]-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]ethyl]methanesulfonamide (PubChem CID 118052309) has the molecular formula C13H28N8O6S2 and a molecular weight of 456.55 g/mol. Its IUPAC name is N-[2-[[4-[bis(2-hydroxyethyl)amino]-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[[4-[bis(2-hydroxyethyl)amino]-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]ethyl]methanesulfonamide
PubChem CID118052309
Molecular FormulaC13H28N8O6S2
Molecular Weight456.55 g/mol
Exact Mass456.16
IUPAC NameN-[2-[[4-[bis(2-hydroxyethyl)amino]-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]ethyl]methanesulfonamide
SMILESCS(=O)(=O)NCCNc1nc(NCCNS(C)(=O)=O)nc(N(CCO)CCO)n1
InChIInChI=1S/C13H28N8O6S2/c1-28(24,25)16-5-3-14-11-18-12(15-4-6-17-29(2,26)27)20-13(19-11)21(7-9-22)8-10-23/h16-17,22-23H,3-10H2,1-2H3,(H2,14,15,18,19,20)
InChIKeyKCIZNJYDPPACDK-UHFFFAOYSA-N
XLogP-3.42
TPSA198.77 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500456.55
LogP ≤ 5-3.42
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-[bis(2-hydroxyethyl)amino]-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]ethyl]methanesulfonamide?
The IUPAC name of N-[2-[[4-[bis(2-hydroxyethyl)amino]-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]ethyl]methanesulfonamide (CID 118052309) is N-[2-[[4-[bis(2-hydroxyethyl)amino]-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]ethyl]methanesulfonamide.
What is the SMILES notation for N-[2-[[4-[bis(2-hydroxyethyl)amino]-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]ethyl]methanesulfonamide?
The canonical SMILES for N-[2-[[4-[bis(2-hydroxyethyl)amino]-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]ethyl]methanesulfonamide is CS(=O)(=O)NCCNc1nc(NCCNS(C)(=O)=O)nc(N(CCO)CCO)n1.
What is the InChIKey of N-[2-[[4-[bis(2-hydroxyethyl)amino]-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]ethyl]methanesulfonamide?
The InChIKey is KCIZNJYDPPACDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N8O6S2/c1-28(24,25)16-5-3-14-11-18-12(15-4-6-17-29(2,26)27)20-13(19-11)21(7-9-22)8-10-23/h16-17,22-23H,3-10H2,1-2H3,(H2,14,15,18,19,20).
What are the key properties of N-[2-[[4-[bis(2-hydroxyethyl)amino]-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]ethyl]methanesulfonamide?
N-[2-[[4-[bis(2-hydroxyethyl)amino]-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]ethyl]methanesulfonamide has a molecular weight of 456.55 g/mol, XLogP of -3.42, 15 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-[bis(2-hydroxyethyl)amino]-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]ethyl]methanesulfonamide is sourced from PubChem (CID 118052309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).