3-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-1-morpholin-4-ylpropan-1-one

C19H28N2O4S — CID 91903729

IUPAC3-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-1-morpholin-4-ylpropan-1-one
SMILESCc1ccc(S(=O)(=O)N2CCCC(CCC(=O)N3CCOCC3)C2)cc1
InChIInChI=1S/C19H28N2O4S/c1-16-4-7-18(8-5-16)26(23,24)21-10-2-3-17(15-21)6-9-19(22)20-11-13-25-14-12-20/h4-5,7-8,17H,2-3,6,9-15H2,1H3
InChIKeyISPDXCCTPBFBON-UHFFFAOYSA-N
MW380.51 g/mol
LogP2.03
Rot. Bonds5

About 3-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-1-morpholin-4-ylpropan-1-one

3-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-1-morpholin-4-ylpropan-1-one (PubChem CID 91903729) has the molecular formula C19H28N2O4S and a molecular weight of 380.51 g/mol. Its IUPAC name is 3-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-1-morpholin-4-ylpropan-1-one.

Molecular Properties

Compound Name3-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-1-morpholin-4-ylpropan-1-one
PubChem CID91903729
Molecular FormulaC19H28N2O4S
Molecular Weight380.51 g/mol
Exact Mass380.18
IUPAC Name3-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-1-morpholin-4-ylpropan-1-one
SMILESCc1ccc(S(=O)(=O)N2CCCC(CCC(=O)N3CCOCC3)C2)cc1
InChIInChI=1S/C19H28N2O4S/c1-16-4-7-18(8-5-16)26(23,24)21-10-2-3-17(15-21)6-9-19(22)20-11-13-25-14-12-20/h4-5,7-8,17H,2-3,6,9-15H2,1H3
InChIKeyISPDXCCTPBFBON-UHFFFAOYSA-N
XLogP2.03
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-1-morpholin-4-ylpropan-1-one?
The IUPAC name of 3-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-1-morpholin-4-ylpropan-1-one (CID 91903729) is 3-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-1-morpholin-4-ylpropan-1-one.
What is the SMILES notation for 3-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-1-morpholin-4-ylpropan-1-one?
The canonical SMILES for 3-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-1-morpholin-4-ylpropan-1-one is Cc1ccc(S(=O)(=O)N2CCCC(CCC(=O)N3CCOCC3)C2)cc1.
What is the InChIKey of 3-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-1-morpholin-4-ylpropan-1-one?
The InChIKey is ISPDXCCTPBFBON-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O4S/c1-16-4-7-18(8-5-16)26(23,24)21-10-2-3-17(15-21)6-9-19(22)20-11-13-25-14-12-20/h4-5,7-8,17H,2-3,6,9-15H2,1H3.
What are the key properties of 3-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-1-morpholin-4-ylpropan-1-one?
3-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-1-morpholin-4-ylpropan-1-one has a molecular weight of 380.51 g/mol, XLogP of 2.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-1-morpholin-4-ylpropan-1-one is sourced from PubChem (CID 91903729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).