2-[[4-[3-(methanesulfonamido)propyl]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid

C11H22N6O8S3 — CID 58275973

IUPAC2-[[4-[3-(methanesulfonamido)propyl]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid
SMILESCS(=O)(=O)NCCCc1nc(NCCS(=O)(=O)O)nc(NCCS(=O)(=O)O)n1
InChIInChI=1S/C11H22N6O8S3/c1-26(18,19)14-4-2-3-9-15-10(12-5-7-27(20,21)22)17-11(16-9)13-6-8-28(23,24)25/h14H,2-8H2,1H3,(H,20,21,22)(H,23,24,25)(H2,12,13,15,16,17)
InChIKeyJCWZKWQDQIUGBF-UHFFFAOYSA-N
MW462.53 g/mol
LogP-2.05
Rot. Bonds13

About 2-[[4-[3-(methanesulfonamido)propyl]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid

2-[[4-[3-(methanesulfonamido)propyl]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid (PubChem CID 58275973) has the molecular formula C11H22N6O8S3 and a molecular weight of 462.53 g/mol. Its IUPAC name is 2-[[4-[3-(methanesulfonamido)propyl]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[[4-[3-(methanesulfonamido)propyl]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid
PubChem CID58275973
Molecular FormulaC11H22N6O8S3
Molecular Weight462.53 g/mol
Exact Mass462.07
IUPAC Name2-[[4-[3-(methanesulfonamido)propyl]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid
SMILESCS(=O)(=O)NCCCc1nc(NCCS(=O)(=O)O)nc(NCCS(=O)(=O)O)n1
InChIInChI=1S/C11H22N6O8S3/c1-26(18,19)14-4-2-3-9-15-10(12-5-7-27(20,21)22)17-11(16-9)13-6-8-28(23,24)25/h14H,2-8H2,1H3,(H,20,21,22)(H,23,24,25)(H2,12,13,15,16,17)
InChIKeyJCWZKWQDQIUGBF-UHFFFAOYSA-N
XLogP-2.05
TPSA217.64 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.53
LogP ≤ 5-2.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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-[3-(methanesulfonamido)propyl]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid?
The IUPAC name of 2-[[4-[3-(methanesulfonamido)propyl]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid (CID 58275973) is 2-[[4-[3-(methanesulfonamido)propyl]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid.
What is the SMILES notation for 2-[[4-[3-(methanesulfonamido)propyl]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid?
The canonical SMILES for 2-[[4-[3-(methanesulfonamido)propyl]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid is CS(=O)(=O)NCCCc1nc(NCCS(=O)(=O)O)nc(NCCS(=O)(=O)O)n1.
What is the InChIKey of 2-[[4-[3-(methanesulfonamido)propyl]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid?
The InChIKey is JCWZKWQDQIUGBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N6O8S3/c1-26(18,19)14-4-2-3-9-15-10(12-5-7-27(20,21)22)17-11(16-9)13-6-8-28(23,24)25/h14H,2-8H2,1H3,(H,20,21,22)(H,23,24,25)(H2,12,13,15,16,17).
What are the key properties of 2-[[4-[3-(methanesulfonamido)propyl]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid?
2-[[4-[3-(methanesulfonamido)propyl]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid has a molecular weight of 462.53 g/mol, XLogP of -2.05, 13 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-(methanesulfonamido)propyl]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid is sourced from PubChem (CID 58275973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).