3-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-4-yl]pyrido[2,3-d]pyrimidin-4-one

C20H20N4O3S — CID 121021761

IUPAC3-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-4-yl]pyrido[2,3-d]pyrimidin-4-one
SMILESO=c1c2cccnc2ncn1C1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1
InChIInChI=1S/C20H20N4O3S/c25-20-18-7-4-11-21-19(18)22-15-24(20)17-8-12-23(13-9-17)28(26,27)14-10-16-5-2-1-3-6-16/h1-7,10-11,14-15,17H,8-9,12-13H2/b14-10+
InChIKeyIPCHPICQBIUGNX-GXDHUFHOSA-N
MW396.47 g/mol
LogP2.43
Rot. Bonds4

About 3-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-4-yl]pyrido[2,3-d]pyrimidin-4-one

3-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-4-yl]pyrido[2,3-d]pyrimidin-4-one (PubChem CID 121021761) has the molecular formula C20H20N4O3S and a molecular weight of 396.47 g/mol. Its IUPAC name is 3-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-4-yl]pyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-4-yl]pyrido[2,3-d]pyrimidin-4-one
PubChem CID121021761
Molecular FormulaC20H20N4O3S
Molecular Weight396.47 g/mol
Exact Mass396.13
IUPAC Name3-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-4-yl]pyrido[2,3-d]pyrimidin-4-one
SMILESO=c1c2cccnc2ncn1C1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1
InChIInChI=1S/C20H20N4O3S/c25-20-18-7-4-11-21-19(18)22-15-24(20)17-8-12-23(13-9-17)28(26,27)14-10-16-5-2-1-3-6-16/h1-7,10-11,14-15,17H,8-9,12-13H2/b14-10+
InChIKeyIPCHPICQBIUGNX-GXDHUFHOSA-N
XLogP2.43
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-4-yl]pyrido[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-4-yl]pyrido[2,3-d]pyrimidin-4-one (CID 121021761) is 3-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-4-yl]pyrido[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-4-yl]pyrido[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-4-yl]pyrido[2,3-d]pyrimidin-4-one is O=c1c2cccnc2ncn1C1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1.
What is the InChIKey of 3-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-4-yl]pyrido[2,3-d]pyrimidin-4-one?
The InChIKey is IPCHPICQBIUGNX-GXDHUFHOSA-N. The full InChI is InChI=1S/C20H20N4O3S/c25-20-18-7-4-11-21-19(18)22-15-24(20)17-8-12-23(13-9-17)28(26,27)14-10-16-5-2-1-3-6-16/h1-7,10-11,14-15,17H,8-9,12-13H2/b14-10+.
What are the key properties of 3-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-4-yl]pyrido[2,3-d]pyrimidin-4-one?
3-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-4-yl]pyrido[2,3-d]pyrimidin-4-one has a molecular weight of 396.47 g/mol, XLogP of 2.43, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-4-yl]pyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 121021761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).