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

C14H29N7O6S — CID 58340287

IUPACN-[2-[[4,6-bis[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]ethyl]methanesulfonamide
SMILESCS(=O)(=O)NCCNc1nc(N(CCO)CCO)nc(N(CCO)CCO)n1
InChIInChI=1S/C14H29N7O6S/c1-28(26,27)16-3-2-15-12-17-13(20(4-8-22)5-9-23)19-14(18-12)21(6-10-24)7-11-25/h16,22-25H,2-11H2,1H3,(H,15,17,18,19)
InChIKeyMNSKDZRAOURZDB-UHFFFAOYSA-N
MW423.50 g/mol
LogP-3.59
Rot. Bonds15

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

N-[2-[[4,6-bis[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]ethyl]methanesulfonamide (PubChem CID 58340287) has the molecular formula C14H29N7O6S and a molecular weight of 423.50 g/mol. Its IUPAC name is N-[2-[[4,6-bis[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[[4,6-bis[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]ethyl]methanesulfonamide
PubChem CID58340287
Molecular FormulaC14H29N7O6S
Molecular Weight423.50 g/mol
Exact Mass423.19
IUPAC NameN-[2-[[4,6-bis[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]ethyl]methanesulfonamide
SMILESCS(=O)(=O)NCCNc1nc(N(CCO)CCO)nc(N(CCO)CCO)n1
InChIInChI=1S/C14H29N7O6S/c1-28(26,27)16-3-2-15-12-17-13(20(4-8-22)5-9-23)19-14(18-12)21(6-10-24)7-11-25/h16,22-25H,2-11H2,1H3,(H,15,17,18,19)
InChIKeyMNSKDZRAOURZDB-UHFFFAOYSA-N
XLogP-3.59
TPSA184.27 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500423.50
LogP ≤ 5-3.59
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-[[4,6-bis[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]ethyl]methanesulfonamide?
The IUPAC name of N-[2-[[4,6-bis[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]ethyl]methanesulfonamide (CID 58340287) is N-[2-[[4,6-bis[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]ethyl]methanesulfonamide.
What is the SMILES notation for N-[2-[[4,6-bis[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]ethyl]methanesulfonamide?
The canonical SMILES for N-[2-[[4,6-bis[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]ethyl]methanesulfonamide is CS(=O)(=O)NCCNc1nc(N(CCO)CCO)nc(N(CCO)CCO)n1.
What is the InChIKey of N-[2-[[4,6-bis[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]ethyl]methanesulfonamide?
The InChIKey is MNSKDZRAOURZDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29N7O6S/c1-28(26,27)16-3-2-15-12-17-13(20(4-8-22)5-9-23)19-14(18-12)21(6-10-24)7-11-25/h16,22-25H,2-11H2,1H3,(H,15,17,18,19).
What are the key properties of N-[2-[[4,6-bis[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]ethyl]methanesulfonamide?
N-[2-[[4,6-bis[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]ethyl]methanesulfonamide has a molecular weight of 423.50 g/mol, XLogP of -3.59, 15 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4,6-bis[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]ethyl]methanesulfonamide is sourced from PubChem (CID 58340287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).