(E)-N-[(4-methylphenyl)methyl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide

C21H24N2O4S — CID 2671758

IUPAC(E)-N-[(4-methylphenyl)methyl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
SMILESCc1ccc(CNC(=O)/C=C/c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1
InChIInChI=1S/C21H24N2O4S/c1-17-2-4-19(5-3-17)16-22-21(24)11-8-18-6-9-20(10-7-18)28(25,26)23-12-14-27-15-13-23/h2-11H,12-16H2,1H3,(H,22,24)/b11-8+
InChIKeyPYWWMUOXQBOEHI-DHZHZOJOSA-N
MW400.50 g/mol
LogP2.35
Rot. Bonds6

About (E)-N-[(4-methylphenyl)methyl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide

(E)-N-[(4-methylphenyl)methyl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide (PubChem CID 2671758) has the molecular formula C21H24N2O4S and a molecular weight of 400.50 g/mol. Its IUPAC name is (E)-N-[(4-methylphenyl)methyl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(4-methylphenyl)methyl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
PubChem CID2671758
Molecular FormulaC21H24N2O4S
Molecular Weight400.50 g/mol
Exact Mass400.15
IUPAC Name(E)-N-[(4-methylphenyl)methyl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
SMILESCc1ccc(CNC(=O)/C=C/c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1
InChIInChI=1S/C21H24N2O4S/c1-17-2-4-19(5-3-17)16-22-21(24)11-8-18-6-9-20(10-7-18)28(25,26)23-12-14-27-15-13-23/h2-11H,12-16H2,1H3,(H,22,24)/b11-8+
InChIKeyPYWWMUOXQBOEHI-DHZHZOJOSA-N
XLogP2.35
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)-N-[(4-methylphenyl)methyl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[(4-methylphenyl)methyl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide (CID 2671758) is (E)-N-[(4-methylphenyl)methyl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(4-methylphenyl)methyl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[(4-methylphenyl)methyl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide is Cc1ccc(CNC(=O)/C=C/c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1.
What is the InChIKey of (E)-N-[(4-methylphenyl)methyl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide?
The InChIKey is PYWWMUOXQBOEHI-DHZHZOJOSA-N. The full InChI is InChI=1S/C21H24N2O4S/c1-17-2-4-19(5-3-17)16-22-21(24)11-8-18-6-9-20(10-7-18)28(25,26)23-12-14-27-15-13-23/h2-11H,12-16H2,1H3,(H,22,24)/b11-8+.
What are the key properties of (E)-N-[(4-methylphenyl)methyl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide?
(E)-N-[(4-methylphenyl)methyl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide has a molecular weight of 400.50 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(4-methylphenyl)methyl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide is sourced from PubChem (CID 2671758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).