2-[[4-[2-(methanesulfonamido)ethylamino]-6-[methyl(2-sulfoethyl)amino]-1,3,5-triazin-2-yl]-methylamino]ethanesulfonic acid

C12H25N7O8S3 — CID 58925115

IUPAC2-[[4-[2-(methanesulfonamido)ethylamino]-6-[methyl(2-sulfoethyl)amino]-1,3,5-triazin-2-yl]-methylamino]ethanesulfonic acid
SMILESCN(CCS(=O)(=O)O)c1nc(NCCNS(C)(=O)=O)nc(N(C)CCS(=O)(=O)O)n1
InChIInChI=1S/C12H25N7O8S3/c1-18(6-8-29(22,23)24)11-15-10(13-4-5-14-28(3,20)21)16-12(17-11)19(2)7-9-30(25,26)27/h14H,4-9H2,1-3H3,(H,22,23,24)(H,25,26,27)(H,13,15,16,17)
InChIKeyPAGRMSCUTOHDSE-UHFFFAOYSA-N
MW491.57 g/mol
LogP-2.52
Rot. Bonds13

About 2-[[4-[2-(methanesulfonamido)ethylamino]-6-[methyl(2-sulfoethyl)amino]-1,3,5-triazin-2-yl]-methylamino]ethanesulfonic acid

2-[[4-[2-(methanesulfonamido)ethylamino]-6-[methyl(2-sulfoethyl)amino]-1,3,5-triazin-2-yl]-methylamino]ethanesulfonic acid (PubChem CID 58925115) has the molecular formula C12H25N7O8S3 and a molecular weight of 491.57 g/mol. Its IUPAC name is 2-[[4-[2-(methanesulfonamido)ethylamino]-6-[methyl(2-sulfoethyl)amino]-1,3,5-triazin-2-yl]-methylamino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[[4-[2-(methanesulfonamido)ethylamino]-6-[methyl(2-sulfoethyl)amino]-1,3,5-triazin-2-yl]-methylamino]ethanesulfonic acid
PubChem CID58925115
Molecular FormulaC12H25N7O8S3
Molecular Weight491.57 g/mol
Exact Mass491.09
IUPAC Name2-[[4-[2-(methanesulfonamido)ethylamino]-6-[methyl(2-sulfoethyl)amino]-1,3,5-triazin-2-yl]-methylamino]ethanesulfonic acid
SMILESCN(CCS(=O)(=O)O)c1nc(NCCNS(C)(=O)=O)nc(N(C)CCS(=O)(=O)O)n1
InChIInChI=1S/C12H25N7O8S3/c1-18(6-8-29(22,23)24)11-15-10(13-4-5-14-28(3,20)21)16-12(17-11)19(2)7-9-30(25,26)27/h14H,4-9H2,1-3H3,(H,22,23,24)(H,25,26,27)(H,13,15,16,17)
InChIKeyPAGRMSCUTOHDSE-UHFFFAOYSA-N
XLogP-2.52
TPSA212.09 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.57
LogP ≤ 5-2.52
H-Bond Donors ≤ 54
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 2-[[4-[2-(methanesulfonamido)ethylamino]-6-[methyl(2-sulfoethyl)amino]-1,3,5-triazin-2-yl]-methylamino]ethanesulfonic acid?
The IUPAC name of 2-[[4-[2-(methanesulfonamido)ethylamino]-6-[methyl(2-sulfoethyl)amino]-1,3,5-triazin-2-yl]-methylamino]ethanesulfonic acid (CID 58925115) is 2-[[4-[2-(methanesulfonamido)ethylamino]-6-[methyl(2-sulfoethyl)amino]-1,3,5-triazin-2-yl]-methylamino]ethanesulfonic acid.
What is the SMILES notation for 2-[[4-[2-(methanesulfonamido)ethylamino]-6-[methyl(2-sulfoethyl)amino]-1,3,5-triazin-2-yl]-methylamino]ethanesulfonic acid?
The canonical SMILES for 2-[[4-[2-(methanesulfonamido)ethylamino]-6-[methyl(2-sulfoethyl)amino]-1,3,5-triazin-2-yl]-methylamino]ethanesulfonic acid is CN(CCS(=O)(=O)O)c1nc(NCCNS(C)(=O)=O)nc(N(C)CCS(=O)(=O)O)n1.
What is the InChIKey of 2-[[4-[2-(methanesulfonamido)ethylamino]-6-[methyl(2-sulfoethyl)amino]-1,3,5-triazin-2-yl]-methylamino]ethanesulfonic acid?
The InChIKey is PAGRMSCUTOHDSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N7O8S3/c1-18(6-8-29(22,23)24)11-15-10(13-4-5-14-28(3,20)21)16-12(17-11)19(2)7-9-30(25,26)27/h14H,4-9H2,1-3H3,(H,22,23,24)(H,25,26,27)(H,13,15,16,17).
What are the key properties of 2-[[4-[2-(methanesulfonamido)ethylamino]-6-[methyl(2-sulfoethyl)amino]-1,3,5-triazin-2-yl]-methylamino]ethanesulfonic acid?
2-[[4-[2-(methanesulfonamido)ethylamino]-6-[methyl(2-sulfoethyl)amino]-1,3,5-triazin-2-yl]-methylamino]ethanesulfonic acid has a molecular weight of 491.57 g/mol, XLogP of -2.52, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(methanesulfonamido)ethylamino]-6-[methyl(2-sulfoethyl)amino]-1,3,5-triazin-2-yl]-methylamino]ethanesulfonic acid is sourced from PubChem (CID 58925115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).