[2-[[4-amino-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]-4-methoxysulfonylphenyl]methanesulfonic acid

C14H21N7O8S3 — CID 160922014

IUPAC[2-[[4-amino-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]-4-methoxysulfonylphenyl]methanesulfonic acid
SMILESCOS(=O)(=O)c1ccc(CS(=O)(=O)O)c(Nc2nc(N)nc(NCCNS(C)(=O)=O)n2)c1
InChIInChI=1S/C14H21N7O8S3/c1-29-32(27,28)10-4-3-9(8-31(24,25)26)11(7-10)18-14-20-12(15)19-13(21-14)16-5-6-17-30(2,22)23/h3-4,7,17H,5-6,8H2,1-2H3,(H,24,25,26)(H4,15,16,18,19,20,21)
InChIKeyHLRRXENMMXGFCB-UHFFFAOYSA-N
MW511.56 g/mol
LogP-1.12
Rot. Bonds11

About [2-[[4-amino-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]-4-methoxysulfonylphenyl]methanesulfonic acid

[2-[[4-amino-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]-4-methoxysulfonylphenyl]methanesulfonic acid (PubChem CID 160922014) has the molecular formula C14H21N7O8S3 and a molecular weight of 511.56 g/mol. Its IUPAC name is [2-[[4-amino-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]-4-methoxysulfonylphenyl]methanesulfonic acid.

Molecular Properties

Compound Name[2-[[4-amino-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]-4-methoxysulfonylphenyl]methanesulfonic acid
PubChem CID160922014
Molecular FormulaC14H21N7O8S3
Molecular Weight511.56 g/mol
Exact Mass511.06
IUPAC Name[2-[[4-amino-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]-4-methoxysulfonylphenyl]methanesulfonic acid
SMILESCOS(=O)(=O)c1ccc(CS(=O)(=O)O)c(Nc2nc(N)nc(NCCNS(C)(=O)=O)n2)c1
InChIInChI=1S/C14H21N7O8S3/c1-29-32(27,28)10-4-3-9(8-31(24,25)26)11(7-10)18-14-20-12(15)19-13(21-14)16-5-6-17-30(2,22)23/h3-4,7,17H,5-6,8H2,1-2H3,(H,24,25,26)(H4,15,16,18,19,20,21)
InChIKeyHLRRXENMMXGFCB-UHFFFAOYSA-N
XLogP-1.12
TPSA232.66 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.56
LogP ≤ 5-1.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [2-[[4-amino-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]-4-methoxysulfonylphenyl]methanesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[[4-amino-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]-4-methoxysulfonylphenyl]methanesulfonic acid?
The IUPAC name of [2-[[4-amino-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]-4-methoxysulfonylphenyl]methanesulfonic acid (CID 160922014) is [2-[[4-amino-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]-4-methoxysulfonylphenyl]methanesulfonic acid.
What is the SMILES notation for [2-[[4-amino-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]-4-methoxysulfonylphenyl]methanesulfonic acid?
The canonical SMILES for [2-[[4-amino-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]-4-methoxysulfonylphenyl]methanesulfonic acid is COS(=O)(=O)c1ccc(CS(=O)(=O)O)c(Nc2nc(N)nc(NCCNS(C)(=O)=O)n2)c1.
What is the InChIKey of [2-[[4-amino-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]-4-methoxysulfonylphenyl]methanesulfonic acid?
The InChIKey is HLRRXENMMXGFCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N7O8S3/c1-29-32(27,28)10-4-3-9(8-31(24,25)26)11(7-10)18-14-20-12(15)19-13(21-14)16-5-6-17-30(2,22)23/h3-4,7,17H,5-6,8H2,1-2H3,(H,24,25,26)(H4,15,16,18,19,20,21).
What are the key properties of [2-[[4-amino-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]-4-methoxysulfonylphenyl]methanesulfonic acid?
[2-[[4-amino-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]-4-methoxysulfonylphenyl]methanesulfonic acid has a molecular weight of 511.56 g/mol, XLogP of -1.12, 11 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-amino-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]-4-methoxysulfonylphenyl]methanesulfonic acid is sourced from PubChem (CID 160922014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).