4-[3-[(2S)-1-hydroxypropan-2-yl]oxy-5-(5-methyl-6-oxo-1H-pyrimidin-2-yl)phenoxy]-N-methylbenzenesulfonamide

C21H23N3O6S — CID 54765716

IUPAC4-[3-[(2S)-1-hydroxypropan-2-yl]oxy-5-(5-methyl-6-oxo-1H-pyrimidin-2-yl)phenoxy]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(Oc2cc(O[C@@H](C)CO)cc(-c3ncc(C)c(=O)[nH]3)c2)cc1
InChIInChI=1S/C21H23N3O6S/c1-13-11-23-20(24-21(13)26)15-8-17(29-14(2)12-25)10-18(9-15)30-16-4-6-19(7-5-16)31(27,28)22-3/h4-11,14,22,25H,12H2,1-3H3,(H,23,24,26)/t14-/m0/s1
InChIKeyWTKNQQYYUGWBOX-AWEZNQCLSA-N
MW445.50 g/mol
LogP2.21
Rot. Bonds8

About 4-[3-[(2S)-1-hydroxypropan-2-yl]oxy-5-(5-methyl-6-oxo-1H-pyrimidin-2-yl)phenoxy]-N-methylbenzenesulfonamide

4-[3-[(2S)-1-hydroxypropan-2-yl]oxy-5-(5-methyl-6-oxo-1H-pyrimidin-2-yl)phenoxy]-N-methylbenzenesulfonamide (PubChem CID 54765716) has the molecular formula C21H23N3O6S and a molecular weight of 445.50 g/mol. Its IUPAC name is 4-[3-[(2S)-1-hydroxypropan-2-yl]oxy-5-(5-methyl-6-oxo-1H-pyrimidin-2-yl)phenoxy]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-[3-[(2S)-1-hydroxypropan-2-yl]oxy-5-(5-methyl-6-oxo-1H-pyrimidin-2-yl)phenoxy]-N-methylbenzenesulfonamide
PubChem CID54765716
Molecular FormulaC21H23N3O6S
Molecular Weight445.50 g/mol
Exact Mass445.13
IUPAC Name4-[3-[(2S)-1-hydroxypropan-2-yl]oxy-5-(5-methyl-6-oxo-1H-pyrimidin-2-yl)phenoxy]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(Oc2cc(O[C@@H](C)CO)cc(-c3ncc(C)c(=O)[nH]3)c2)cc1
InChIInChI=1S/C21H23N3O6S/c1-13-11-23-20(24-21(13)26)15-8-17(29-14(2)12-25)10-18(9-15)30-16-4-6-19(7-5-16)31(27,28)22-3/h4-11,14,22,25H,12H2,1-3H3,(H,23,24,26)/t14-/m0/s1
InChIKeyWTKNQQYYUGWBOX-AWEZNQCLSA-N
XLogP2.21
TPSA130.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2S)-1-hydroxypropan-2-yl]oxy-5-(5-methyl-6-oxo-1H-pyrimidin-2-yl)phenoxy]-N-methylbenzenesulfonamide?
The IUPAC name of 4-[3-[(2S)-1-hydroxypropan-2-yl]oxy-5-(5-methyl-6-oxo-1H-pyrimidin-2-yl)phenoxy]-N-methylbenzenesulfonamide (CID 54765716) is 4-[3-[(2S)-1-hydroxypropan-2-yl]oxy-5-(5-methyl-6-oxo-1H-pyrimidin-2-yl)phenoxy]-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-[3-[(2S)-1-hydroxypropan-2-yl]oxy-5-(5-methyl-6-oxo-1H-pyrimidin-2-yl)phenoxy]-N-methylbenzenesulfonamide?
The canonical SMILES for 4-[3-[(2S)-1-hydroxypropan-2-yl]oxy-5-(5-methyl-6-oxo-1H-pyrimidin-2-yl)phenoxy]-N-methylbenzenesulfonamide is CNS(=O)(=O)c1ccc(Oc2cc(O[C@@H](C)CO)cc(-c3ncc(C)c(=O)[nH]3)c2)cc1.
What is the InChIKey of 4-[3-[(2S)-1-hydroxypropan-2-yl]oxy-5-(5-methyl-6-oxo-1H-pyrimidin-2-yl)phenoxy]-N-methylbenzenesulfonamide?
The InChIKey is WTKNQQYYUGWBOX-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H23N3O6S/c1-13-11-23-20(24-21(13)26)15-8-17(29-14(2)12-25)10-18(9-15)30-16-4-6-19(7-5-16)31(27,28)22-3/h4-11,14,22,25H,12H2,1-3H3,(H,23,24,26)/t14-/m0/s1.
What are the key properties of 4-[3-[(2S)-1-hydroxypropan-2-yl]oxy-5-(5-methyl-6-oxo-1H-pyrimidin-2-yl)phenoxy]-N-methylbenzenesulfonamide?
4-[3-[(2S)-1-hydroxypropan-2-yl]oxy-5-(5-methyl-6-oxo-1H-pyrimidin-2-yl)phenoxy]-N-methylbenzenesulfonamide has a molecular weight of 445.50 g/mol, XLogP of 2.21, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(2S)-1-hydroxypropan-2-yl]oxy-5-(5-methyl-6-oxo-1H-pyrimidin-2-yl)phenoxy]-N-methylbenzenesulfonamide is sourced from PubChem (CID 54765716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).