4-[[4-[bis(2-hydroxyethyl)amino]-6-[2-hydroxyethyl-[2-(propan-2-ylsulfonylamino)ethyl]amino]-1,3,5-triazin-2-yl]amino]benzoic acid

C21H33N7O7S — CID 21353393

IUPAC4-[[4-[bis(2-hydroxyethyl)amino]-6-[2-hydroxyethyl-[2-(propan-2-ylsulfonylamino)ethyl]amino]-1,3,5-triazin-2-yl]amino]benzoic acid
SMILESCC(C)S(=O)(=O)NCCN(CCO)c1nc(Nc2ccc(C(=O)O)cc2)nc(N(CCO)CCO)n1
InChIInChI=1S/C21H33N7O7S/c1-15(2)36(34,35)22-7-8-27(9-12-29)20-24-19(23-17-5-3-16(4-6-17)18(32)33)25-21(26-20)28(10-13-30)11-14-31/h3-6,15,22,29-31H,7-14H2,1-2H3,(H,32,33)(H,23,24,25,26)
InChIKeyGSAHABYRKLANNR-UHFFFAOYSA-N
MW527.60 g/mol
LogP-0.77
Rot. Bonds16

About 4-[[4-[bis(2-hydroxyethyl)amino]-6-[2-hydroxyethyl-[2-(propan-2-ylsulfonylamino)ethyl]amino]-1,3,5-triazin-2-yl]amino]benzoic acid

4-[[4-[bis(2-hydroxyethyl)amino]-6-[2-hydroxyethyl-[2-(propan-2-ylsulfonylamino)ethyl]amino]-1,3,5-triazin-2-yl]amino]benzoic acid (PubChem CID 21353393) has the molecular formula C21H33N7O7S and a molecular weight of 527.60 g/mol. Its IUPAC name is 4-[[4-[bis(2-hydroxyethyl)amino]-6-[2-hydroxyethyl-[2-(propan-2-ylsulfonylamino)ethyl]amino]-1,3,5-triazin-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[4-[bis(2-hydroxyethyl)amino]-6-[2-hydroxyethyl-[2-(propan-2-ylsulfonylamino)ethyl]amino]-1,3,5-triazin-2-yl]amino]benzoic acid
PubChem CID21353393
Molecular FormulaC21H33N7O7S
Molecular Weight527.60 g/mol
Exact Mass527.22
IUPAC Name4-[[4-[bis(2-hydroxyethyl)amino]-6-[2-hydroxyethyl-[2-(propan-2-ylsulfonylamino)ethyl]amino]-1,3,5-triazin-2-yl]amino]benzoic acid
SMILESCC(C)S(=O)(=O)NCCN(CCO)c1nc(Nc2ccc(C(=O)O)cc2)nc(N(CCO)CCO)n1
InChIInChI=1S/C21H33N7O7S/c1-15(2)36(34,35)22-7-8-27(9-12-29)20-24-19(23-17-5-3-16(4-6-17)18(32)33)25-21(26-20)28(10-13-30)11-14-31/h3-6,15,22,29-31H,7-14H2,1-2H3,(H,32,33)(H,23,24,25,26)
InChIKeyGSAHABYRKLANNR-UHFFFAOYSA-N
XLogP-0.77
TPSA201.34 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500527.60
LogP ≤ 5-0.77
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[bis(2-hydroxyethyl)amino]-6-[2-hydroxyethyl-[2-(propan-2-ylsulfonylamino)ethyl]amino]-1,3,5-triazin-2-yl]amino]benzoic acid?
The IUPAC name of 4-[[4-[bis(2-hydroxyethyl)amino]-6-[2-hydroxyethyl-[2-(propan-2-ylsulfonylamino)ethyl]amino]-1,3,5-triazin-2-yl]amino]benzoic acid (CID 21353393) is 4-[[4-[bis(2-hydroxyethyl)amino]-6-[2-hydroxyethyl-[2-(propan-2-ylsulfonylamino)ethyl]amino]-1,3,5-triazin-2-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[4-[bis(2-hydroxyethyl)amino]-6-[2-hydroxyethyl-[2-(propan-2-ylsulfonylamino)ethyl]amino]-1,3,5-triazin-2-yl]amino]benzoic acid?
The canonical SMILES for 4-[[4-[bis(2-hydroxyethyl)amino]-6-[2-hydroxyethyl-[2-(propan-2-ylsulfonylamino)ethyl]amino]-1,3,5-triazin-2-yl]amino]benzoic acid is CC(C)S(=O)(=O)NCCN(CCO)c1nc(Nc2ccc(C(=O)O)cc2)nc(N(CCO)CCO)n1.
What is the InChIKey of 4-[[4-[bis(2-hydroxyethyl)amino]-6-[2-hydroxyethyl-[2-(propan-2-ylsulfonylamino)ethyl]amino]-1,3,5-triazin-2-yl]amino]benzoic acid?
The InChIKey is GSAHABYRKLANNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N7O7S/c1-15(2)36(34,35)22-7-8-27(9-12-29)20-24-19(23-17-5-3-16(4-6-17)18(32)33)25-21(26-20)28(10-13-30)11-14-31/h3-6,15,22,29-31H,7-14H2,1-2H3,(H,32,33)(H,23,24,25,26).
What are the key properties of 4-[[4-[bis(2-hydroxyethyl)amino]-6-[2-hydroxyethyl-[2-(propan-2-ylsulfonylamino)ethyl]amino]-1,3,5-triazin-2-yl]amino]benzoic acid?
4-[[4-[bis(2-hydroxyethyl)amino]-6-[2-hydroxyethyl-[2-(propan-2-ylsulfonylamino)ethyl]amino]-1,3,5-triazin-2-yl]amino]benzoic acid has a molecular weight of 527.60 g/mol, XLogP of -0.77, 16 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[bis(2-hydroxyethyl)amino]-6-[2-hydroxyethyl-[2-(propan-2-ylsulfonylamino)ethyl]amino]-1,3,5-triazin-2-yl]amino]benzoic acid is sourced from PubChem (CID 21353393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).