5-[[4-[2-(ethylsulfonylamino)ethyl-(2-hydroxyethyl)amino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylic acid

C19H27N7O8S — CID 22942502

IUPAC5-[[4-[2-(ethylsulfonylamino)ethyl-(2-hydroxyethyl)amino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylic acid
SMILESCCS(=O)(=O)NCCN(CCO)c1nc(NCCO)nc(Nc2cc(C(=O)O)cc(C(=O)O)c2)n1
InChIInChI=1S/C19H27N7O8S/c1-2-35(33,34)21-3-5-26(6-8-28)19-24-17(20-4-7-27)23-18(25-19)22-14-10-12(15(29)30)9-13(11-14)16(31)32/h9-11,21,27-28H,2-8H2,1H3,(H,29,30)(H,31,32)(H2,20,22,23,24,25)
InChIKeyQNVZVRDNLQALTC-UHFFFAOYSA-N
MW513.53 g/mol
LogP-0.85
Rot. Bonds15

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

5-[[4-[2-(ethylsulfonylamino)ethyl-(2-hydroxyethyl)amino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylic acid (PubChem CID 22942502) has the molecular formula C19H27N7O8S and a molecular weight of 513.53 g/mol. Its IUPAC name is 5-[[4-[2-(ethylsulfonylamino)ethyl-(2-hydroxyethyl)amino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[[4-[2-(ethylsulfonylamino)ethyl-(2-hydroxyethyl)amino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylic acid
PubChem CID22942502
Molecular FormulaC19H27N7O8S
Molecular Weight513.53 g/mol
Exact Mass513.16
IUPAC Name5-[[4-[2-(ethylsulfonylamino)ethyl-(2-hydroxyethyl)amino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylic acid
SMILESCCS(=O)(=O)NCCN(CCO)c1nc(NCCO)nc(Nc2cc(C(=O)O)cc(C(=O)O)c2)n1
InChIInChI=1S/C19H27N7O8S/c1-2-35(33,34)21-3-5-26(6-8-28)19-24-17(20-4-7-27)23-18(25-19)22-14-10-12(15(29)30)9-13(11-14)16(31)32/h9-11,21,27-28H,2-8H2,1H3,(H,29,30)(H,31,32)(H2,20,22,23,24,25)
InChIKeyQNVZVRDNLQALTC-UHFFFAOYSA-N
XLogP-0.85
TPSA227.20 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500513.53
LogP ≤ 5-0.85
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-(ethylsulfonylamino)ethyl-(2-hydroxyethyl)amino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[[4-[2-(ethylsulfonylamino)ethyl-(2-hydroxyethyl)amino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylic acid (CID 22942502) is 5-[[4-[2-(ethylsulfonylamino)ethyl-(2-hydroxyethyl)amino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[[4-[2-(ethylsulfonylamino)ethyl-(2-hydroxyethyl)amino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[[4-[2-(ethylsulfonylamino)ethyl-(2-hydroxyethyl)amino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylic acid is CCS(=O)(=O)NCCN(CCO)c1nc(NCCO)nc(Nc2cc(C(=O)O)cc(C(=O)O)c2)n1.
What is the InChIKey of 5-[[4-[2-(ethylsulfonylamino)ethyl-(2-hydroxyethyl)amino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylic acid?
The InChIKey is QNVZVRDNLQALTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N7O8S/c1-2-35(33,34)21-3-5-26(6-8-28)19-24-17(20-4-7-27)23-18(25-19)22-14-10-12(15(29)30)9-13(11-14)16(31)32/h9-11,21,27-28H,2-8H2,1H3,(H,29,30)(H,31,32)(H2,20,22,23,24,25).
What are the key properties of 5-[[4-[2-(ethylsulfonylamino)ethyl-(2-hydroxyethyl)amino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylic acid?
5-[[4-[2-(ethylsulfonylamino)ethyl-(2-hydroxyethyl)amino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylic acid has a molecular weight of 513.53 g/mol, XLogP of -0.85, 15 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[2-(ethylsulfonylamino)ethyl-(2-hydroxyethyl)amino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 22942502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).