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

C22H25N3O6S — CID 54765712

IUPAC4-[3-[(2S)-1-hydroxypropan-2-yl]oxy-5-(5-methyl-6-oxo-1H-pyrimidin-2-yl)phenoxy]-N,N-dimethylbenzenesulfonamide
SMILESCc1cnc(-c2cc(Oc3ccc(S(=O)(=O)N(C)C)cc3)cc(O[C@@H](C)CO)c2)[nH]c1=O
InChIInChI=1S/C22H25N3O6S/c1-14-12-23-21(24-22(14)27)16-9-18(30-15(2)13-26)11-19(10-16)31-17-5-7-20(8-6-17)32(28,29)25(3)4/h5-12,15,26H,13H2,1-4H3,(H,23,24,27)/t15-/m0/s1
InChIKeyLMMPRCSJTPBGGP-HNNXBMFYSA-N
MW459.52 g/mol
LogP2.55
Rot. Bonds8

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

4-[3-[(2S)-1-hydroxypropan-2-yl]oxy-5-(5-methyl-6-oxo-1H-pyrimidin-2-yl)phenoxy]-N,N-dimethylbenzenesulfonamide (PubChem CID 54765712) has the molecular formula C22H25N3O6S and a molecular weight of 459.52 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,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[3-[(2S)-1-hydroxypropan-2-yl]oxy-5-(5-methyl-6-oxo-1H-pyrimidin-2-yl)phenoxy]-N,N-dimethylbenzenesulfonamide
PubChem CID54765712
Molecular FormulaC22H25N3O6S
Molecular Weight459.52 g/mol
Exact Mass459.15
IUPAC Name4-[3-[(2S)-1-hydroxypropan-2-yl]oxy-5-(5-methyl-6-oxo-1H-pyrimidin-2-yl)phenoxy]-N,N-dimethylbenzenesulfonamide
SMILESCc1cnc(-c2cc(Oc3ccc(S(=O)(=O)N(C)C)cc3)cc(O[C@@H](C)CO)c2)[nH]c1=O
InChIInChI=1S/C22H25N3O6S/c1-14-12-23-21(24-22(14)27)16-9-18(30-15(2)13-26)11-19(10-16)31-17-5-7-20(8-6-17)32(28,29)25(3)4/h5-12,15,26H,13H2,1-4H3,(H,23,24,27)/t15-/m0/s1
InChIKeyLMMPRCSJTPBGGP-HNNXBMFYSA-N
XLogP2.55
TPSA121.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.52
LogP ≤ 52.55
H-Bond Donors ≤ 52
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,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-[3-[(2S)-1-hydroxypropan-2-yl]oxy-5-(5-methyl-6-oxo-1H-pyrimidin-2-yl)phenoxy]-N,N-dimethylbenzenesulfonamide (CID 54765712) is 4-[3-[(2S)-1-hydroxypropan-2-yl]oxy-5-(5-methyl-6-oxo-1H-pyrimidin-2-yl)phenoxy]-N,N-dimethylbenzenesulfonamide.
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,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-[3-[(2S)-1-hydroxypropan-2-yl]oxy-5-(5-methyl-6-oxo-1H-pyrimidin-2-yl)phenoxy]-N,N-dimethylbenzenesulfonamide is Cc1cnc(-c2cc(Oc3ccc(S(=O)(=O)N(C)C)cc3)cc(O[C@@H](C)CO)c2)[nH]c1=O.
What is the InChIKey of 4-[3-[(2S)-1-hydroxypropan-2-yl]oxy-5-(5-methyl-6-oxo-1H-pyrimidin-2-yl)phenoxy]-N,N-dimethylbenzenesulfonamide?
The InChIKey is LMMPRCSJTPBGGP-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H25N3O6S/c1-14-12-23-21(24-22(14)27)16-9-18(30-15(2)13-26)11-19(10-16)31-17-5-7-20(8-6-17)32(28,29)25(3)4/h5-12,15,26H,13H2,1-4H3,(H,23,24,27)/t15-/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,N-dimethylbenzenesulfonamide?
4-[3-[(2S)-1-hydroxypropan-2-yl]oxy-5-(5-methyl-6-oxo-1H-pyrimidin-2-yl)phenoxy]-N,N-dimethylbenzenesulfonamide has a molecular weight of 459.52 g/mol, XLogP of 2.55, 8 rotatable bonds, 2 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,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 54765712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).