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

C12H23N7O5S — CID 22942442

IUPAC2-[[4-[2-(ethylsulfonylamino)ethyl-methylamino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]acetic acid
SMILESCCS(=O)(=O)NCCN(C)c1nc(NCCO)nc(NCC(=O)O)n1
InChIInChI=1S/C12H23N7O5S/c1-3-25(23,24)15-4-6-19(2)12-17-10(13-5-7-20)16-11(18-12)14-8-9(21)22/h15,20H,3-8H2,1-2H3,(H,21,22)(H2,13,14,16,17,18)
InChIKeySQSDKMHDWHUINO-UHFFFAOYSA-N
MW377.43 g/mol
LogP-1.85
Rot. Bonds12

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

2-[[4-[2-(ethylsulfonylamino)ethyl-methylamino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]acetic acid (PubChem CID 22942442) has the molecular formula C12H23N7O5S and a molecular weight of 377.43 g/mol. Its IUPAC name is 2-[[4-[2-(ethylsulfonylamino)ethyl-methylamino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-[2-(ethylsulfonylamino)ethyl-methylamino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]acetic acid
PubChem CID22942442
Molecular FormulaC12H23N7O5S
Molecular Weight377.43 g/mol
Exact Mass377.15
IUPAC Name2-[[4-[2-(ethylsulfonylamino)ethyl-methylamino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]acetic acid
SMILESCCS(=O)(=O)NCCN(C)c1nc(NCCO)nc(NCC(=O)O)n1
InChIInChI=1S/C12H23N7O5S/c1-3-25(23,24)15-4-6-19(2)12-17-10(13-5-7-20)16-11(18-12)14-8-9(21)22/h15,20H,3-8H2,1-2H3,(H,21,22)(H2,13,14,16,17,18)
InChIKeySQSDKMHDWHUINO-UHFFFAOYSA-N
XLogP-1.85
TPSA169.67 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.43
LogP ≤ 5-1.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(ethylsulfonylamino)ethyl-methylamino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]acetic acid?
The IUPAC name of 2-[[4-[2-(ethylsulfonylamino)ethyl-methylamino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]acetic acid (CID 22942442) is 2-[[4-[2-(ethylsulfonylamino)ethyl-methylamino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]acetic acid.
What is the SMILES notation for 2-[[4-[2-(ethylsulfonylamino)ethyl-methylamino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]acetic acid?
The canonical SMILES for 2-[[4-[2-(ethylsulfonylamino)ethyl-methylamino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]acetic acid is CCS(=O)(=O)NCCN(C)c1nc(NCCO)nc(NCC(=O)O)n1.
What is the InChIKey of 2-[[4-[2-(ethylsulfonylamino)ethyl-methylamino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]acetic acid?
The InChIKey is SQSDKMHDWHUINO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N7O5S/c1-3-25(23,24)15-4-6-19(2)12-17-10(13-5-7-20)16-11(18-12)14-8-9(21)22/h15,20H,3-8H2,1-2H3,(H,21,22)(H2,13,14,16,17,18).
What are the key properties of 2-[[4-[2-(ethylsulfonylamino)ethyl-methylamino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]acetic acid?
2-[[4-[2-(ethylsulfonylamino)ethyl-methylamino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]acetic acid has a molecular weight of 377.43 g/mol, XLogP of -1.85, 12 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(ethylsulfonylamino)ethyl-methylamino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]acetic acid is sourced from PubChem (CID 22942442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).