N-[4-[4-(2-methoxyethyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide

C16H23N3O4S — CID 67194494

IUPACN-[4-[4-(2-methoxyethyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(CCOC)CC2)cc1
InChIInChI=1S/C16H23N3O4S/c1-3-16(20)17-14-4-6-15(7-5-14)24(21,22)19-10-8-18(9-11-19)12-13-23-2/h3-7H,1,8-13H2,2H3,(H,17,20)
InChIKeyXCHIFXZBQLVING-UHFFFAOYSA-N
MW353.44 g/mol
LogP0.76
Rot. Bonds7

About N-[4-[4-(2-methoxyethyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide

N-[4-[4-(2-methoxyethyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide (PubChem CID 67194494) has the molecular formula C16H23N3O4S and a molecular weight of 353.44 g/mol. Its IUPAC name is N-[4-[4-(2-methoxyethyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[4-(2-methoxyethyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide
PubChem CID67194494
Molecular FormulaC16H23N3O4S
Molecular Weight353.44 g/mol
Exact Mass353.14
IUPAC NameN-[4-[4-(2-methoxyethyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(CCOC)CC2)cc1
InChIInChI=1S/C16H23N3O4S/c1-3-16(20)17-14-4-6-15(7-5-14)24(21,22)19-10-8-18(9-11-19)12-13-23-2/h3-7H,1,8-13H2,2H3,(H,17,20)
InChIKeyXCHIFXZBQLVING-UHFFFAOYSA-N
XLogP0.76
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 N-[4-[4-(2-methoxyethyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide?
The IUPAC name of N-[4-[4-(2-methoxyethyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide (CID 67194494) is N-[4-[4-(2-methoxyethyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide.
What is the SMILES notation for N-[4-[4-(2-methoxyethyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide?
The canonical SMILES for N-[4-[4-(2-methoxyethyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide is C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(CCOC)CC2)cc1.
What is the InChIKey of N-[4-[4-(2-methoxyethyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide?
The InChIKey is XCHIFXZBQLVING-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O4S/c1-3-16(20)17-14-4-6-15(7-5-14)24(21,22)19-10-8-18(9-11-19)12-13-23-2/h3-7H,1,8-13H2,2H3,(H,17,20).
What are the key properties of N-[4-[4-(2-methoxyethyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide?
N-[4-[4-(2-methoxyethyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide has a molecular weight of 353.44 g/mol, XLogP of 0.76, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(2-methoxyethyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide is sourced from PubChem (CID 67194494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).