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

C17H27N7O6S — CID 91135901

IUPAC4-[[4-[2-(ethylsulfonylamino)ethyl-methylamino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]benzoic acid;hydrate
SMILESCCS(=O)(=O)NCCN(C)c1nc(NCCO)nc(Nc2ccc(C(=O)O)cc2)n1.O
InChIInChI=1S/C17H25N7O5S.H2O/c1-3-30(28,29)19-8-10-24(2)17-22-15(18-9-11-25)21-16(23-17)20-13-6-4-12(5-7-13)14(26)27;/h4-7,19,25H,3,8-11H2,1-2H3,(H,26,27)(H2,18,20,21,22,23);1H2
InChIKeyIJVLCFLIKBTAKK-UHFFFAOYSA-N
MW457.51 g/mol
LogP-0.73
Rot. Bonds12

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

4-[[4-[2-(ethylsulfonylamino)ethyl-methylamino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]benzoic acid;hydrate (PubChem CID 91135901) has the molecular formula C17H27N7O6S and a molecular weight of 457.51 g/mol. Its IUPAC name is 4-[[4-[2-(ethylsulfonylamino)ethyl-methylamino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]benzoic acid;hydrate.

Molecular Properties

Compound Name4-[[4-[2-(ethylsulfonylamino)ethyl-methylamino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]benzoic acid;hydrate
PubChem CID91135901
Molecular FormulaC17H27N7O6S
Molecular Weight457.51 g/mol
Exact Mass457.17
IUPAC Name4-[[4-[2-(ethylsulfonylamino)ethyl-methylamino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]benzoic acid;hydrate
SMILESCCS(=O)(=O)NCCN(C)c1nc(NCCO)nc(Nc2ccc(C(=O)O)cc2)n1.O
InChIInChI=1S/C17H25N7O5S.H2O/c1-3-30(28,29)19-8-10-24(2)17-22-15(18-9-11-25)21-16(23-17)20-13-6-4-12(5-7-13)14(26)27;/h4-7,19,25H,3,8-11H2,1-2H3,(H,26,27)(H2,18,20,21,22,23);1H2
InChIKeyIJVLCFLIKBTAKK-UHFFFAOYSA-N
XLogP-0.73
TPSA201.17 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 5-0.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-(ethylsulfonylamino)ethyl-methylamino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]benzoic acid;hydrate?
The IUPAC name of 4-[[4-[2-(ethylsulfonylamino)ethyl-methylamino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]benzoic acid;hydrate (CID 91135901) is 4-[[4-[2-(ethylsulfonylamino)ethyl-methylamino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]benzoic acid;hydrate.
What is the SMILES notation for 4-[[4-[2-(ethylsulfonylamino)ethyl-methylamino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]benzoic acid;hydrate?
The canonical SMILES for 4-[[4-[2-(ethylsulfonylamino)ethyl-methylamino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]benzoic acid;hydrate is CCS(=O)(=O)NCCN(C)c1nc(NCCO)nc(Nc2ccc(C(=O)O)cc2)n1.O.
What is the InChIKey of 4-[[4-[2-(ethylsulfonylamino)ethyl-methylamino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]benzoic acid;hydrate?
The InChIKey is IJVLCFLIKBTAKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N7O5S.H2O/c1-3-30(28,29)19-8-10-24(2)17-22-15(18-9-11-25)21-16(23-17)20-13-6-4-12(5-7-13)14(26)27;/h4-7,19,25H,3,8-11H2,1-2H3,(H,26,27)(H2,18,20,21,22,23);1H2.
What are the key properties of 4-[[4-[2-(ethylsulfonylamino)ethyl-methylamino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]benzoic acid;hydrate?
4-[[4-[2-(ethylsulfonylamino)ethyl-methylamino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]benzoic acid;hydrate has a molecular weight of 457.51 g/mol, XLogP of -0.73, 12 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-(ethylsulfonylamino)ethyl-methylamino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]benzoic acid;hydrate is sourced from PubChem (CID 91135901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).