(3E)-3-benzylidene-N-[methyl(methylsulfonyl)carbamoyl]-2-morpholin-4-ylcyclopentene-1-carboxamide

C20H25N3O5S — CID 2316674

IUPAC(3E)-3-benzylidene-N-[methyl(methylsulfonyl)carbamoyl]-2-morpholin-4-ylcyclopentene-1-carboxamide
SMILESCN(C(=O)NC(=O)C1=C(N2CCOCC2)/C(=C/c2ccccc2)CC1)S(C)(=O)=O
InChIInChI=1S/C20H25N3O5S/c1-22(29(2,26)27)20(25)21-19(24)17-9-8-16(14-15-6-4-3-5-7-15)18(17)23-10-12-28-13-11-23/h3-7,14H,8-13H2,1-2H3,(H,21,24,25)/b16-14+
InChIKeyHFRYXRFORSXTFO-JQIJEIRASA-N
MW419.50 g/mol
LogP1.58
Rot. Bonds4

About (3E)-3-benzylidene-N-[methyl(methylsulfonyl)carbamoyl]-2-morpholin-4-ylcyclopentene-1-carboxamide

(3E)-3-benzylidene-N-[methyl(methylsulfonyl)carbamoyl]-2-morpholin-4-ylcyclopentene-1-carboxamide (PubChem CID 2316674) has the molecular formula C20H25N3O5S and a molecular weight of 419.50 g/mol. Its IUPAC name is (3E)-3-benzylidene-N-[methyl(methylsulfonyl)carbamoyl]-2-morpholin-4-ylcyclopentene-1-carboxamide.

Molecular Properties

Compound Name(3E)-3-benzylidene-N-[methyl(methylsulfonyl)carbamoyl]-2-morpholin-4-ylcyclopentene-1-carboxamide
PubChem CID2316674
Molecular FormulaC20H25N3O5S
Molecular Weight419.50 g/mol
Exact Mass419.15
IUPAC Name(3E)-3-benzylidene-N-[methyl(methylsulfonyl)carbamoyl]-2-morpholin-4-ylcyclopentene-1-carboxamide
SMILESCN(C(=O)NC(=O)C1=C(N2CCOCC2)/C(=C/c2ccccc2)CC1)S(C)(=O)=O
InChIInChI=1S/C20H25N3O5S/c1-22(29(2,26)27)20(25)21-19(24)17-9-8-16(14-15-6-4-3-5-7-15)18(17)23-10-12-28-13-11-23/h3-7,14H,8-13H2,1-2H3,(H,21,24,25)/b16-14+
InChIKeyHFRYXRFORSXTFO-JQIJEIRASA-N
XLogP1.58
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-benzylidene-N-[methyl(methylsulfonyl)carbamoyl]-2-morpholin-4-ylcyclopentene-1-carboxamide?
The IUPAC name of (3E)-3-benzylidene-N-[methyl(methylsulfonyl)carbamoyl]-2-morpholin-4-ylcyclopentene-1-carboxamide (CID 2316674) is (3E)-3-benzylidene-N-[methyl(methylsulfonyl)carbamoyl]-2-morpholin-4-ylcyclopentene-1-carboxamide.
What is the SMILES notation for (3E)-3-benzylidene-N-[methyl(methylsulfonyl)carbamoyl]-2-morpholin-4-ylcyclopentene-1-carboxamide?
The canonical SMILES for (3E)-3-benzylidene-N-[methyl(methylsulfonyl)carbamoyl]-2-morpholin-4-ylcyclopentene-1-carboxamide is CN(C(=O)NC(=O)C1=C(N2CCOCC2)/C(=C/c2ccccc2)CC1)S(C)(=O)=O.
What is the InChIKey of (3E)-3-benzylidene-N-[methyl(methylsulfonyl)carbamoyl]-2-morpholin-4-ylcyclopentene-1-carboxamide?
The InChIKey is HFRYXRFORSXTFO-JQIJEIRASA-N. The full InChI is InChI=1S/C20H25N3O5S/c1-22(29(2,26)27)20(25)21-19(24)17-9-8-16(14-15-6-4-3-5-7-15)18(17)23-10-12-28-13-11-23/h3-7,14H,8-13H2,1-2H3,(H,21,24,25)/b16-14+.
What are the key properties of (3E)-3-benzylidene-N-[methyl(methylsulfonyl)carbamoyl]-2-morpholin-4-ylcyclopentene-1-carboxamide?
(3E)-3-benzylidene-N-[methyl(methylsulfonyl)carbamoyl]-2-morpholin-4-ylcyclopentene-1-carboxamide has a molecular weight of 419.50 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-benzylidene-N-[methyl(methylsulfonyl)carbamoyl]-2-morpholin-4-ylcyclopentene-1-carboxamide is sourced from PubChem (CID 2316674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).