[2-[1-(3-methoxyphenyl)sulfonylpyrrolidin-2-yl]-4-methylpyrimidin-5-yl]-piperidin-1-ylmethanone

C22H28N4O4S — CID 110084545

IUPAC[2-[1-(3-methoxyphenyl)sulfonylpyrrolidin-2-yl]-4-methylpyrimidin-5-yl]-piperidin-1-ylmethanone
SMILESCOc1cccc(S(=O)(=O)N2CCCC2c2ncc(C(=O)N3CCCCC3)c(C)n2)c1
InChIInChI=1S/C22H28N4O4S/c1-16-19(22(27)25-11-4-3-5-12-25)15-23-21(24-16)20-10-7-13-26(20)31(28,29)18-9-6-8-17(14-18)30-2/h6,8-9,14-15,20H,3-5,7,10-13H2,1-2H3
InChIKeyGOXILSHOPWACKB-UHFFFAOYSA-N
MW444.56 g/mol
LogP2.95
Rot. Bonds5

About [2-[1-(3-methoxyphenyl)sulfonylpyrrolidin-2-yl]-4-methylpyrimidin-5-yl]-piperidin-1-ylmethanone

[2-[1-(3-methoxyphenyl)sulfonylpyrrolidin-2-yl]-4-methylpyrimidin-5-yl]-piperidin-1-ylmethanone (PubChem CID 110084545) has the molecular formula C22H28N4O4S and a molecular weight of 444.56 g/mol. Its IUPAC name is [2-[1-(3-methoxyphenyl)sulfonylpyrrolidin-2-yl]-4-methylpyrimidin-5-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[2-[1-(3-methoxyphenyl)sulfonylpyrrolidin-2-yl]-4-methylpyrimidin-5-yl]-piperidin-1-ylmethanone
PubChem CID110084545
Molecular FormulaC22H28N4O4S
Molecular Weight444.56 g/mol
Exact Mass444.18
IUPAC Name[2-[1-(3-methoxyphenyl)sulfonylpyrrolidin-2-yl]-4-methylpyrimidin-5-yl]-piperidin-1-ylmethanone
SMILESCOc1cccc(S(=O)(=O)N2CCCC2c2ncc(C(=O)N3CCCCC3)c(C)n2)c1
InChIInChI=1S/C22H28N4O4S/c1-16-19(22(27)25-11-4-3-5-12-25)15-23-21(24-16)20-10-7-13-26(20)31(28,29)18-9-6-8-17(14-18)30-2/h6,8-9,14-15,20H,3-5,7,10-13H2,1-2H3
InChIKeyGOXILSHOPWACKB-UHFFFAOYSA-N
XLogP2.95
TPSA92.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[(2R)-1-(1,5-dimethylpyrazol-4-yl)sulfonylpiperidin-2-yl]-4-methylpyrimidin-5-yl]-piperidin-1-ylmethanone
CID 92639965
(2R)-1-(3-methoxyphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 2215364
azepan-1-yl-[5-[1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]-1H-pyrazol-4-yl]methanone
CID 110088119
[5-[(2R)-1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]-1H-pyrazol-4-yl]-piperidin-1-ylmethanone
CID 124948630
2-methoxy-1-[2-[4-methyl-5-(piperidine-1-carbonyl)pyrimidin-2-yl]piperidin-1-yl]ethanone
CID 110247862
(2R)-1-(3-methoxyphenyl)sulfonylpyrrolidine-2-carboxylate
CID 2215363
methyl 1-(3-methoxyphenyl)sulfonylpyrrolidine-2-carboxylate
CID 81259925
1-(3-methoxyphenyl)sulfonyl-2-(4-methyl-1,2,4-triazol-3-yl)piperidine
CID 87052108
2-(4-fluorophenoxy)-1-[2-[4-methyl-5-(piperidine-1-carbonyl)pyrimidin-2-yl]pyrrolidin-1-yl]ethanone
CID 110247587
[2-[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-4-methylpyrimidin-5-yl]-piperidin-1-ylmethanone
CID 110248076
[2-[4-methyl-5-(piperidine-1-carbonyl)pyrimidin-2-yl]piperidin-1-yl]-(1-methylpiperidin-4-yl)methanone
CID 110248963
methyl 3-[2-(3-methoxyphenyl)pyrrolidin-1-yl]sulfonylbenzoate
CID 46514637

Frequently Asked Questions

What is the IUPAC name of [2-[1-(3-methoxyphenyl)sulfonylpyrrolidin-2-yl]-4-methylpyrimidin-5-yl]-piperidin-1-ylmethanone?
The IUPAC name of [2-[1-(3-methoxyphenyl)sulfonylpyrrolidin-2-yl]-4-methylpyrimidin-5-yl]-piperidin-1-ylmethanone (CID 110084545) is [2-[1-(3-methoxyphenyl)sulfonylpyrrolidin-2-yl]-4-methylpyrimidin-5-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [2-[1-(3-methoxyphenyl)sulfonylpyrrolidin-2-yl]-4-methylpyrimidin-5-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [2-[1-(3-methoxyphenyl)sulfonylpyrrolidin-2-yl]-4-methylpyrimidin-5-yl]-piperidin-1-ylmethanone is COc1cccc(S(=O)(=O)N2CCCC2c2ncc(C(=O)N3CCCCC3)c(C)n2)c1.
What is the InChIKey of [2-[1-(3-methoxyphenyl)sulfonylpyrrolidin-2-yl]-4-methylpyrimidin-5-yl]-piperidin-1-ylmethanone?
The InChIKey is GOXILSHOPWACKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O4S/c1-16-19(22(27)25-11-4-3-5-12-25)15-23-21(24-16)20-10-7-13-26(20)31(28,29)18-9-6-8-17(14-18)30-2/h6,8-9,14-15,20H,3-5,7,10-13H2,1-2H3.
What are the key properties of [2-[1-(3-methoxyphenyl)sulfonylpyrrolidin-2-yl]-4-methylpyrimidin-5-yl]-piperidin-1-ylmethanone?
[2-[1-(3-methoxyphenyl)sulfonylpyrrolidin-2-yl]-4-methylpyrimidin-5-yl]-piperidin-1-ylmethanone has a molecular weight of 444.56 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(3-methoxyphenyl)sulfonylpyrrolidin-2-yl]-4-methylpyrimidin-5-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 110084545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).