(E)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-N-methyl-N-(thiophen-2-ylmethyl)prop-2-enamide

C20H24N2O5S2 — CID 2552495

IUPAC(E)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-N-methyl-N-(thiophen-2-ylmethyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)N(C)Cc2cccs2)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C20H24N2O5S2/c1-21(15-17-4-3-13-28-17)20(23)8-6-16-5-7-18(26-2)19(14-16)29(24,25)22-9-11-27-12-10-22/h3-8,13-14H,9-12,15H2,1-2H3/b8-6+
InChIKeyISIGBIFPRRGGBH-SOFGYWHQSA-N
MW436.56 g/mol
LogP2.45
Rot. Bonds7

About (E)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-N-methyl-N-(thiophen-2-ylmethyl)prop-2-enamide

(E)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-N-methyl-N-(thiophen-2-ylmethyl)prop-2-enamide (PubChem CID 2552495) has the molecular formula C20H24N2O5S2 and a molecular weight of 436.56 g/mol. Its IUPAC name is (E)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-N-methyl-N-(thiophen-2-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-N-methyl-N-(thiophen-2-ylmethyl)prop-2-enamide
PubChem CID2552495
Molecular FormulaC20H24N2O5S2
Molecular Weight436.56 g/mol
Exact Mass436.11
IUPAC Name(E)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-N-methyl-N-(thiophen-2-ylmethyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)N(C)Cc2cccs2)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C20H24N2O5S2/c1-21(15-17-4-3-13-28-17)20(23)8-6-16-5-7-18(26-2)19(14-16)29(24,25)22-9-11-27-12-10-22/h3-8,13-14H,9-12,15H2,1-2H3/b8-6+
InChIKeyISIGBIFPRRGGBH-SOFGYWHQSA-N
XLogP2.45
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 52.45
H-Bond Donors ≤ 50
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 (E)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-N-methyl-N-(thiophen-2-ylmethyl)prop-2-enamide?
The IUPAC name of (E)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-N-methyl-N-(thiophen-2-ylmethyl)prop-2-enamide (CID 2552495) is (E)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-N-methyl-N-(thiophen-2-ylmethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-N-methyl-N-(thiophen-2-ylmethyl)prop-2-enamide?
The canonical SMILES for (E)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-N-methyl-N-(thiophen-2-ylmethyl)prop-2-enamide is COc1ccc(/C=C/C(=O)N(C)Cc2cccs2)cc1S(=O)(=O)N1CCOCC1.
What is the InChIKey of (E)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-N-methyl-N-(thiophen-2-ylmethyl)prop-2-enamide?
The InChIKey is ISIGBIFPRRGGBH-SOFGYWHQSA-N. The full InChI is InChI=1S/C20H24N2O5S2/c1-21(15-17-4-3-13-28-17)20(23)8-6-16-5-7-18(26-2)19(14-16)29(24,25)22-9-11-27-12-10-22/h3-8,13-14H,9-12,15H2,1-2H3/b8-6+.
What are the key properties of (E)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-N-methyl-N-(thiophen-2-ylmethyl)prop-2-enamide?
(E)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-N-methyl-N-(thiophen-2-ylmethyl)prop-2-enamide has a molecular weight of 436.56 g/mol, XLogP of 2.45, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-N-methyl-N-(thiophen-2-ylmethyl)prop-2-enamide is sourced from PubChem (CID 2552495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).