4-[[4-[2-(ethylsulfonylamino)ethyl-methylamino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]benzoic acid

C17H25N7O7S2 — CID 22942454

IUPAC4-[[4-[2-(ethylsulfonylamino)ethyl-methylamino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]benzoic acid
SMILESCCS(=O)(=O)NCCN(C)c1nc(NCCS(=O)(=O)O)nc(Nc2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C17H25N7O7S2/c1-3-32(27,28)19-8-10-24(2)17-22-15(18-9-11-33(29,30)31)21-16(23-17)20-13-6-4-12(5-7-13)14(25)26/h4-7,19H,3,8-11H2,1-2H3,(H,25,26)(H,29,30,31)(H2,18,20,21,22,23)
InChIKeyGHXIYBADQJXAMZ-UHFFFAOYSA-N
MW503.56 g/mol
LogP-0.01
Rot. Bonds13

About 4-[[4-[2-(ethylsulfonylamino)ethyl-methylamino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]benzoic acid

4-[[4-[2-(ethylsulfonylamino)ethyl-methylamino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]benzoic acid (PubChem CID 22942454) has the molecular formula C17H25N7O7S2 and a molecular weight of 503.56 g/mol. Its IUPAC name is 4-[[4-[2-(ethylsulfonylamino)ethyl-methylamino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[4-[2-(ethylsulfonylamino)ethyl-methylamino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]benzoic acid
PubChem CID22942454
Molecular FormulaC17H25N7O7S2
Molecular Weight503.56 g/mol
Exact Mass503.13
IUPAC Name4-[[4-[2-(ethylsulfonylamino)ethyl-methylamino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]benzoic acid
SMILESCCS(=O)(=O)NCCN(C)c1nc(NCCS(=O)(=O)O)nc(Nc2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C17H25N7O7S2/c1-3-32(27,28)19-8-10-24(2)17-22-15(18-9-11-33(29,30)31)21-16(23-17)20-13-6-4-12(5-7-13)14(25)26/h4-7,19H,3,8-11H2,1-2H3,(H,25,26)(H,29,30,31)(H2,18,20,21,22,23)
InChIKeyGHXIYBADQJXAMZ-UHFFFAOYSA-N
XLogP-0.01
TPSA203.81 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.56
LogP ≤ 5-0.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-(ethylsulfonylamino)ethyl-methylamino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]benzoic acid?
The IUPAC name of 4-[[4-[2-(ethylsulfonylamino)ethyl-methylamino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]benzoic acid (CID 22942454) is 4-[[4-[2-(ethylsulfonylamino)ethyl-methylamino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[4-[2-(ethylsulfonylamino)ethyl-methylamino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]benzoic acid?
The canonical SMILES for 4-[[4-[2-(ethylsulfonylamino)ethyl-methylamino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]benzoic acid is CCS(=O)(=O)NCCN(C)c1nc(NCCS(=O)(=O)O)nc(Nc2ccc(C(=O)O)cc2)n1.
What is the InChIKey of 4-[[4-[2-(ethylsulfonylamino)ethyl-methylamino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]benzoic acid?
The InChIKey is GHXIYBADQJXAMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N7O7S2/c1-3-32(27,28)19-8-10-24(2)17-22-15(18-9-11-33(29,30)31)21-16(23-17)20-13-6-4-12(5-7-13)14(25)26/h4-7,19H,3,8-11H2,1-2H3,(H,25,26)(H,29,30,31)(H2,18,20,21,22,23).
What are the key properties of 4-[[4-[2-(ethylsulfonylamino)ethyl-methylamino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]benzoic acid?
4-[[4-[2-(ethylsulfonylamino)ethyl-methylamino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]benzoic acid has a molecular weight of 503.56 g/mol, XLogP of -0.01, 13 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-(ethylsulfonylamino)ethyl-methylamino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]benzoic acid is sourced from PubChem (CID 22942454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).