N-[4-[3-(hydroxymethyl)-5-methoxyphenyl]-6-phenoxypyrimidin-2-yl]benzenesulfonamide

C24H21N3O5S — CID 170394380

IUPACN-[4-[3-(hydroxymethyl)-5-methoxyphenyl]-6-phenoxypyrimidin-2-yl]benzenesulfonamide
SMILESCOc1cc(CO)cc(-c2cc(Oc3ccccc3)nc(NS(=O)(=O)c3ccccc3)n2)c1
InChIInChI=1S/C24H21N3O5S/c1-31-20-13-17(16-28)12-18(14-20)22-15-23(32-19-8-4-2-5-9-19)26-24(25-22)27-33(29,30)21-10-6-3-7-11-21/h2-15,28H,16H2,1H3,(H,25,26,27)
InChIKeyYIFKFNXBYPXZOP-UHFFFAOYSA-N
MW463.52 g/mol
LogP4.24
Rot. Bonds8

About N-[4-[3-(hydroxymethyl)-5-methoxyphenyl]-6-phenoxypyrimidin-2-yl]benzenesulfonamide

N-[4-[3-(hydroxymethyl)-5-methoxyphenyl]-6-phenoxypyrimidin-2-yl]benzenesulfonamide (PubChem CID 170394380) has the molecular formula C24H21N3O5S and a molecular weight of 463.52 g/mol. Its IUPAC name is N-[4-[3-(hydroxymethyl)-5-methoxyphenyl]-6-phenoxypyrimidin-2-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[4-[3-(hydroxymethyl)-5-methoxyphenyl]-6-phenoxypyrimidin-2-yl]benzenesulfonamide
PubChem CID170394380
Molecular FormulaC24H21N3O5S
Molecular Weight463.52 g/mol
Exact Mass463.12
IUPAC NameN-[4-[3-(hydroxymethyl)-5-methoxyphenyl]-6-phenoxypyrimidin-2-yl]benzenesulfonamide
SMILESCOc1cc(CO)cc(-c2cc(Oc3ccccc3)nc(NS(=O)(=O)c3ccccc3)n2)c1
InChIInChI=1S/C24H21N3O5S/c1-31-20-13-17(16-28)12-18(14-20)22-15-23(32-19-8-4-2-5-9-19)26-24(25-22)27-33(29,30)21-10-6-3-7-11-21/h2-15,28H,16H2,1H3,(H,25,26,27)
InChIKeyYIFKFNXBYPXZOP-UHFFFAOYSA-N
XLogP4.24
TPSA110.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.52
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[2-(benzenesulfonamido)-6-phenoxypyrimidin-4-yl]benzoic acid
CID 170394517
N-[4-(4-methylphenoxy)-6-phenylpyrimidin-2-yl]benzenesulfonamide
CID 170392795
N-[4-(2-hydroxyphenyl)-6-phenoxypyrimidin-2-yl]benzenesulfonamide
CID 170394424
N-[4-(furan-3-yl)-6-phenoxypyrimidin-2-yl]benzenesulfonamide
CID 170415389
N-[4-(6-amino-3-pyridinyl)-6-phenoxypyrimidin-2-yl]benzenesulfonamide
CID 170394362
N-[4-(5-fluoro-2-pyridinyl)-6-phenoxypyrimidin-2-yl]benzenesulfonamide
CID 170394328
N-(4-phenoxy-6-phenylpyrimidin-2-yl)-1H-pyrazole-4-sulfonamide
CID 163247892
N-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-6-phenoxypyrimidin-2-yl]benzenesulfonamide
CID 170394342
3-amino-N-[4-(2-methylphenyl)-6-phenoxypyrimidin-2-yl]benzenesulfonamide
CID 163247412
methyl 4-[(4-phenoxy-6-phenylpyrimidin-2-yl)sulfamoyl]butanoate
CID 170395264
N-(4-phenoxy-6-phenylpyrimidin-2-yl)-1,3-thiazole-5-sulfonamide
CID 170395225
4-(methoxymethyl)-N-(4-phenoxy-6-phenylpyrimidin-2-yl)piperidine-1-sulfonamide
CID 170395201

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(hydroxymethyl)-5-methoxyphenyl]-6-phenoxypyrimidin-2-yl]benzenesulfonamide?
The IUPAC name of N-[4-[3-(hydroxymethyl)-5-methoxyphenyl]-6-phenoxypyrimidin-2-yl]benzenesulfonamide (CID 170394380) is N-[4-[3-(hydroxymethyl)-5-methoxyphenyl]-6-phenoxypyrimidin-2-yl]benzenesulfonamide.
What is the SMILES notation for N-[4-[3-(hydroxymethyl)-5-methoxyphenyl]-6-phenoxypyrimidin-2-yl]benzenesulfonamide?
The canonical SMILES for N-[4-[3-(hydroxymethyl)-5-methoxyphenyl]-6-phenoxypyrimidin-2-yl]benzenesulfonamide is COc1cc(CO)cc(-c2cc(Oc3ccccc3)nc(NS(=O)(=O)c3ccccc3)n2)c1.
What is the InChIKey of N-[4-[3-(hydroxymethyl)-5-methoxyphenyl]-6-phenoxypyrimidin-2-yl]benzenesulfonamide?
The InChIKey is YIFKFNXBYPXZOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O5S/c1-31-20-13-17(16-28)12-18(14-20)22-15-23(32-19-8-4-2-5-9-19)26-24(25-22)27-33(29,30)21-10-6-3-7-11-21/h2-15,28H,16H2,1H3,(H,25,26,27).
What are the key properties of N-[4-[3-(hydroxymethyl)-5-methoxyphenyl]-6-phenoxypyrimidin-2-yl]benzenesulfonamide?
N-[4-[3-(hydroxymethyl)-5-methoxyphenyl]-6-phenoxypyrimidin-2-yl]benzenesulfonamide has a molecular weight of 463.52 g/mol, XLogP of 4.24, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(hydroxymethyl)-5-methoxyphenyl]-6-phenoxypyrimidin-2-yl]benzenesulfonamide is sourced from PubChem (CID 170394380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).