(2S)-3-(4,4-difluoropiperidin-1-yl)-2-[[2-ethyl-3-(3-oxomorpholin-4-yl)phenyl]sulfonylamino]-3-oxopropanamide

C20H26F2N4O6S — CID 70662630

IUPAC(2S)-3-(4,4-difluoropiperidin-1-yl)-2-[[2-ethyl-3-(3-oxomorpholin-4-yl)phenyl]sulfonylamino]-3-oxopropanamide
SMILESCCc1c(N2CCOCC2=O)cccc1S(=O)(=O)N[C@@H](C(N)=O)C(=O)N1CCC(F)(F)CC1
InChIInChI=1S/C20H26F2N4O6S/c1-2-13-14(26-10-11-32-12-16(26)27)4-3-5-15(13)33(30,31)24-17(18(23)28)19(29)25-8-6-20(21,22)7-9-25/h3-5,17,24H,2,6-12H2,1H3,(H2,23,28)/t17-/m0/s1
InChIKeyAQYYPHKQSKIAPI-KRWDZBQOSA-N
MW488.51 g/mol
LogP0.00
Rot. Bonds7

About (2S)-3-(4,4-difluoropiperidin-1-yl)-2-[[2-ethyl-3-(3-oxomorpholin-4-yl)phenyl]sulfonylamino]-3-oxopropanamide

(2S)-3-(4,4-difluoropiperidin-1-yl)-2-[[2-ethyl-3-(3-oxomorpholin-4-yl)phenyl]sulfonylamino]-3-oxopropanamide (PubChem CID 70662630) has the molecular formula C20H26F2N4O6S and a molecular weight of 488.51 g/mol. Its IUPAC name is (2S)-3-(4,4-difluoropiperidin-1-yl)-2-[[2-ethyl-3-(3-oxomorpholin-4-yl)phenyl]sulfonylamino]-3-oxopropanamide.

Molecular Properties

Compound Name(2S)-3-(4,4-difluoropiperidin-1-yl)-2-[[2-ethyl-3-(3-oxomorpholin-4-yl)phenyl]sulfonylamino]-3-oxopropanamide
PubChem CID70662630
Molecular FormulaC20H26F2N4O6S
Molecular Weight488.51 g/mol
Exact Mass488.15
IUPAC Name(2S)-3-(4,4-difluoropiperidin-1-yl)-2-[[2-ethyl-3-(3-oxomorpholin-4-yl)phenyl]sulfonylamino]-3-oxopropanamide
SMILESCCc1c(N2CCOCC2=O)cccc1S(=O)(=O)N[C@@H](C(N)=O)C(=O)N1CCC(F)(F)CC1
InChIInChI=1S/C20H26F2N4O6S/c1-2-13-14(26-10-11-32-12-16(26)27)4-3-5-15(13)33(30,31)24-17(18(23)28)19(29)25-8-6-20(21,22)7-9-25/h3-5,17,24H,2,6-12H2,1H3,(H2,23,28)/t17-/m0/s1
InChIKeyAQYYPHKQSKIAPI-KRWDZBQOSA-N
XLogP0.00
TPSA139.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.51
LogP ≤ 50.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4,4-difluoropiperidin-1-yl)-2-[[2-ethyl-3-(3-oxomorpholin-4-yl)phenyl]sulfonylamino]-3-oxopropanamide?
The IUPAC name of (2S)-3-(4,4-difluoropiperidin-1-yl)-2-[[2-ethyl-3-(3-oxomorpholin-4-yl)phenyl]sulfonylamino]-3-oxopropanamide (CID 70662630) is (2S)-3-(4,4-difluoropiperidin-1-yl)-2-[[2-ethyl-3-(3-oxomorpholin-4-yl)phenyl]sulfonylamino]-3-oxopropanamide.
What is the SMILES notation for (2S)-3-(4,4-difluoropiperidin-1-yl)-2-[[2-ethyl-3-(3-oxomorpholin-4-yl)phenyl]sulfonylamino]-3-oxopropanamide?
The canonical SMILES for (2S)-3-(4,4-difluoropiperidin-1-yl)-2-[[2-ethyl-3-(3-oxomorpholin-4-yl)phenyl]sulfonylamino]-3-oxopropanamide is CCc1c(N2CCOCC2=O)cccc1S(=O)(=O)N[C@@H](C(N)=O)C(=O)N1CCC(F)(F)CC1.
What is the InChIKey of (2S)-3-(4,4-difluoropiperidin-1-yl)-2-[[2-ethyl-3-(3-oxomorpholin-4-yl)phenyl]sulfonylamino]-3-oxopropanamide?
The InChIKey is AQYYPHKQSKIAPI-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H26F2N4O6S/c1-2-13-14(26-10-11-32-12-16(26)27)4-3-5-15(13)33(30,31)24-17(18(23)28)19(29)25-8-6-20(21,22)7-9-25/h3-5,17,24H,2,6-12H2,1H3,(H2,23,28)/t17-/m0/s1.
What are the key properties of (2S)-3-(4,4-difluoropiperidin-1-yl)-2-[[2-ethyl-3-(3-oxomorpholin-4-yl)phenyl]sulfonylamino]-3-oxopropanamide?
(2S)-3-(4,4-difluoropiperidin-1-yl)-2-[[2-ethyl-3-(3-oxomorpholin-4-yl)phenyl]sulfonylamino]-3-oxopropanamide has a molecular weight of 488.51 g/mol, XLogP of 0.00, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4,4-difluoropiperidin-1-yl)-2-[[2-ethyl-3-(3-oxomorpholin-4-yl)phenyl]sulfonylamino]-3-oxopropanamide is sourced from PubChem (CID 70662630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).