2-[[4-[[4-(5-hydroxy-3,4-dihydro-2H-quinolin-1-yl)pyrimidin-2-yl]amino]phenyl]sulfonylamino]acetic acid

C21H21N5O5S — CID 68973928

IUPAC2-[[4-[[4-(5-hydroxy-3,4-dihydro-2H-quinolin-1-yl)pyrimidin-2-yl]amino]phenyl]sulfonylamino]acetic acid
SMILESO=C(O)CNS(=O)(=O)c1ccc(Nc2nccc(N3CCCc4c(O)cccc43)n2)cc1
InChIInChI=1S/C21H21N5O5S/c27-18-5-1-4-17-16(18)3-2-12-26(17)19-10-11-22-21(25-19)24-14-6-8-15(9-7-14)32(30,31)23-13-20(28)29/h1,4-11,23,27H,2-3,12-13H2,(H,28,29)(H,22,24,25)
InChIKeyNSKFMMVHMIODHL-UHFFFAOYSA-N
MW455.50 g/mol
LogP2.37
Rot. Bonds7

About 2-[[4-[[4-(5-hydroxy-3,4-dihydro-2H-quinolin-1-yl)pyrimidin-2-yl]amino]phenyl]sulfonylamino]acetic acid

2-[[4-[[4-(5-hydroxy-3,4-dihydro-2H-quinolin-1-yl)pyrimidin-2-yl]amino]phenyl]sulfonylamino]acetic acid (PubChem CID 68973928) has the molecular formula C21H21N5O5S and a molecular weight of 455.50 g/mol. Its IUPAC name is 2-[[4-[[4-(5-hydroxy-3,4-dihydro-2H-quinolin-1-yl)pyrimidin-2-yl]amino]phenyl]sulfonylamino]acetic acid.

Molecular Properties

Compound Name2-[[4-[[4-(5-hydroxy-3,4-dihydro-2H-quinolin-1-yl)pyrimidin-2-yl]amino]phenyl]sulfonylamino]acetic acid
PubChem CID68973928
Molecular FormulaC21H21N5O5S
Molecular Weight455.50 g/mol
Exact Mass455.13
IUPAC Name2-[[4-[[4-(5-hydroxy-3,4-dihydro-2H-quinolin-1-yl)pyrimidin-2-yl]amino]phenyl]sulfonylamino]acetic acid
SMILESO=C(O)CNS(=O)(=O)c1ccc(Nc2nccc(N3CCCc4c(O)cccc43)n2)cc1
InChIInChI=1S/C21H21N5O5S/c27-18-5-1-4-17-16(18)3-2-12-26(17)19-10-11-22-21(25-19)24-14-6-8-15(9-7-14)32(30,31)23-13-20(28)29/h1,4-11,23,27H,2-3,12-13H2,(H,28,29)(H,22,24,25)
InChIKeyNSKFMMVHMIODHL-UHFFFAOYSA-N
XLogP2.37
TPSA144.75 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.50
LogP ≤ 52.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[4-(5-hydroxy-3,4-dihydro-2H-quinolin-1-yl)pyrimidin-2-yl]amino]phenyl]sulfonylamino]acetic acid?
The IUPAC name of 2-[[4-[[4-(5-hydroxy-3,4-dihydro-2H-quinolin-1-yl)pyrimidin-2-yl]amino]phenyl]sulfonylamino]acetic acid (CID 68973928) is 2-[[4-[[4-(5-hydroxy-3,4-dihydro-2H-quinolin-1-yl)pyrimidin-2-yl]amino]phenyl]sulfonylamino]acetic acid.
What is the SMILES notation for 2-[[4-[[4-(5-hydroxy-3,4-dihydro-2H-quinolin-1-yl)pyrimidin-2-yl]amino]phenyl]sulfonylamino]acetic acid?
The canonical SMILES for 2-[[4-[[4-(5-hydroxy-3,4-dihydro-2H-quinolin-1-yl)pyrimidin-2-yl]amino]phenyl]sulfonylamino]acetic acid is O=C(O)CNS(=O)(=O)c1ccc(Nc2nccc(N3CCCc4c(O)cccc43)n2)cc1.
What is the InChIKey of 2-[[4-[[4-(5-hydroxy-3,4-dihydro-2H-quinolin-1-yl)pyrimidin-2-yl]amino]phenyl]sulfonylamino]acetic acid?
The InChIKey is NSKFMMVHMIODHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O5S/c27-18-5-1-4-17-16(18)3-2-12-26(17)19-10-11-22-21(25-19)24-14-6-8-15(9-7-14)32(30,31)23-13-20(28)29/h1,4-11,23,27H,2-3,12-13H2,(H,28,29)(H,22,24,25).
What are the key properties of 2-[[4-[[4-(5-hydroxy-3,4-dihydro-2H-quinolin-1-yl)pyrimidin-2-yl]amino]phenyl]sulfonylamino]acetic acid?
2-[[4-[[4-(5-hydroxy-3,4-dihydro-2H-quinolin-1-yl)pyrimidin-2-yl]amino]phenyl]sulfonylamino]acetic acid has a molecular weight of 455.50 g/mol, XLogP of 2.37, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[4-(5-hydroxy-3,4-dihydro-2H-quinolin-1-yl)pyrimidin-2-yl]amino]phenyl]sulfonylamino]acetic acid is sourced from PubChem (CID 68973928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).