1-[(E)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enoyl]piperidine-4-carboxamide

C20H27N3O6S — CID 6236432

IUPAC1-[(E)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enoyl]piperidine-4-carboxamide
SMILESCOc1ccc(/C=C/C(=O)N2CCC(C(N)=O)CC2)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C20H27N3O6S/c1-28-17-4-2-15(14-18(17)30(26,27)23-10-12-29-13-11-23)3-5-19(24)22-8-6-16(7-9-22)20(21)25/h2-5,14,16H,6-13H2,1H3,(H2,21,25)/b5-3+
InChIKeyWLSDGJXOFHSLIH-HWKANZROSA-N
MW437.52 g/mol
LogP0.45
Rot. Bonds6

About 1-[(E)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enoyl]piperidine-4-carboxamide

1-[(E)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enoyl]piperidine-4-carboxamide (PubChem CID 6236432) has the molecular formula C20H27N3O6S and a molecular weight of 437.52 g/mol. Its IUPAC name is 1-[(E)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enoyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(E)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enoyl]piperidine-4-carboxamide
PubChem CID6236432
Molecular FormulaC20H27N3O6S
Molecular Weight437.52 g/mol
Exact Mass437.16
IUPAC Name1-[(E)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enoyl]piperidine-4-carboxamide
SMILESCOc1ccc(/C=C/C(=O)N2CCC(C(N)=O)CC2)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C20H27N3O6S/c1-28-17-4-2-15(14-18(17)30(26,27)23-10-12-29-13-11-23)3-5-19(24)22-8-6-16(7-9-22)20(21)25/h2-5,14,16H,6-13H2,1H3,(H2,21,25)/b5-3+
InChIKeyWLSDGJXOFHSLIH-HWKANZROSA-N
XLogP0.45
TPSA119.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enoyl]piperidine-4-carboxamide?
The IUPAC name of 1-[(E)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enoyl]piperidine-4-carboxamide (CID 6236432) is 1-[(E)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enoyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[(E)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enoyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[(E)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enoyl]piperidine-4-carboxamide is COc1ccc(/C=C/C(=O)N2CCC(C(N)=O)CC2)cc1S(=O)(=O)N1CCOCC1.
What is the InChIKey of 1-[(E)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enoyl]piperidine-4-carboxamide?
The InChIKey is WLSDGJXOFHSLIH-HWKANZROSA-N. The full InChI is InChI=1S/C20H27N3O6S/c1-28-17-4-2-15(14-18(17)30(26,27)23-10-12-29-13-11-23)3-5-19(24)22-8-6-16(7-9-22)20(21)25/h2-5,14,16H,6-13H2,1H3,(H2,21,25)/b5-3+.
What are the key properties of 1-[(E)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enoyl]piperidine-4-carboxamide?
1-[(E)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enoyl]piperidine-4-carboxamide has a molecular weight of 437.52 g/mol, XLogP of 0.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enoyl]piperidine-4-carboxamide is sourced from PubChem (CID 6236432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).