2-[3-ethoxypropyl(2-phenylethenylsulfonyl)amino]-N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)acetamide

C27H31FN2O5S — CID 5098727

IUPAC2-[3-ethoxypropyl(2-phenylethenylsulfonyl)amino]-N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)acetamide
SMILESCCOCCCN(CC(=O)N(Cc1ccc(F)cc1)Cc1ccco1)S(=O)(=O)C=Cc1ccccc1
InChIInChI=1S/C27H31FN2O5S/c1-2-34-17-7-16-30(36(32,33)19-15-23-8-4-3-5-9-23)22-27(31)29(21-26-10-6-18-35-26)20-24-11-13-25(28)14-12-24/h3-6,8-15,18-19H,2,7,16-17,20-22H2,1H3
InChIKeyZXCSTZOOUUEVFC-UHFFFAOYSA-N
MW514.62 g/mol
LogP4.68
Rot. Bonds14

About 2-[3-ethoxypropyl(2-phenylethenylsulfonyl)amino]-N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)acetamide

2-[3-ethoxypropyl(2-phenylethenylsulfonyl)amino]-N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)acetamide (PubChem CID 5098727) has the molecular formula C27H31FN2O5S and a molecular weight of 514.62 g/mol. Its IUPAC name is 2-[3-ethoxypropyl(2-phenylethenylsulfonyl)amino]-N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[3-ethoxypropyl(2-phenylethenylsulfonyl)amino]-N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)acetamide
PubChem CID5098727
Molecular FormulaC27H31FN2O5S
Molecular Weight514.62 g/mol
Exact Mass514.19
IUPAC Name2-[3-ethoxypropyl(2-phenylethenylsulfonyl)amino]-N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)acetamide
SMILESCCOCCCN(CC(=O)N(Cc1ccc(F)cc1)Cc1ccco1)S(=O)(=O)C=Cc1ccccc1
InChIInChI=1S/C27H31FN2O5S/c1-2-34-17-7-16-30(36(32,33)19-15-23-8-4-3-5-9-23)22-27(31)29(21-26-10-6-18-35-26)20-24-11-13-25(28)14-12-24/h3-6,8-15,18-19H,2,7,16-17,20-22H2,1H3
InChIKeyZXCSTZOOUUEVFC-UHFFFAOYSA-N
XLogP4.68
TPSA80.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.62
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-N-(furan-2-ylmethyl)-2-[2-methoxyethyl-[(E)-2-phenylethenyl]sulfonylamino]acetamide
CID 42773241
N-(3-ethoxypropyl)-N-[2-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-2,2-dimethylpropanamide
CID 4186915
2-[benzenesulfonyl(2-methoxyethyl)amino]-N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)acetamide
CID 42664764
2-[(2,6-dichlorophenyl)carbamoyl-(3-ethoxypropyl)amino]-N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)acetamide
CID 3547229
N-[2-[benzyl(furan-2-ylmethyl)amino]-2-oxoethyl]-2-(4-fluorophenyl)-N-(3-methoxypropyl)acetamide
CID 3675725
2-[3-ethoxypropyl-[(4-methoxyphenyl)carbamoyl]amino]-N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)acetamide
CID 4193760
2-[(3,4-dimethylphenyl)carbamoyl-(3-ethoxypropyl)amino]-N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)acetamide
CID 4573036
N-[2-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methylpropyl)-3-phenylprop-2-enamide
CID 4058706
N-[(4-fluorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]-2-[3-methoxypropyl-[(E)-2-phenylethenyl]sulfonylamino]acetamide
CID 6013626
N-[2-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methoxyethyl)propanamide
CID 42773483
2-[acetyl(propyl)amino]-N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)acetamide
CID 42773488
N-(furan-2-ylmethyl)-2-phenyl-N-(2-phenylethyl)ethenesulfonamide
CID 1058730

Frequently Asked Questions

What is the IUPAC name of 2-[3-ethoxypropyl(2-phenylethenylsulfonyl)amino]-N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)acetamide?
The IUPAC name of 2-[3-ethoxypropyl(2-phenylethenylsulfonyl)amino]-N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)acetamide (CID 5098727) is 2-[3-ethoxypropyl(2-phenylethenylsulfonyl)amino]-N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[3-ethoxypropyl(2-phenylethenylsulfonyl)amino]-N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[3-ethoxypropyl(2-phenylethenylsulfonyl)amino]-N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)acetamide is CCOCCCN(CC(=O)N(Cc1ccc(F)cc1)Cc1ccco1)S(=O)(=O)C=Cc1ccccc1.
What is the InChIKey of 2-[3-ethoxypropyl(2-phenylethenylsulfonyl)amino]-N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)acetamide?
The InChIKey is ZXCSTZOOUUEVFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN2O5S/c1-2-34-17-7-16-30(36(32,33)19-15-23-8-4-3-5-9-23)22-27(31)29(21-26-10-6-18-35-26)20-24-11-13-25(28)14-12-24/h3-6,8-15,18-19H,2,7,16-17,20-22H2,1H3.
What are the key properties of 2-[3-ethoxypropyl(2-phenylethenylsulfonyl)amino]-N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)acetamide?
2-[3-ethoxypropyl(2-phenylethenylsulfonyl)amino]-N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)acetamide has a molecular weight of 514.62 g/mol, XLogP of 4.68, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-ethoxypropyl(2-phenylethenylsulfonyl)amino]-N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)acetamide is sourced from PubChem (CID 5098727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).