N-[4-[4-(3-phenylpropyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide

C22H27N3O3S — CID 52938291

IUPACN-[4-[4-(3-phenylpropyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(CCCc3ccccc3)CC2)cc1
InChIInChI=1S/C22H27N3O3S/c1-2-22(26)23-20-10-12-21(13-11-20)29(27,28)25-17-15-24(16-18-25)14-6-9-19-7-4-3-5-8-19/h2-5,7-8,10-13H,1,6,9,14-18H2,(H,23,26)
InChIKeyOIUUTPUOELKWEI-UHFFFAOYSA-N
MW413.54 g/mol
LogP2.75
Rot. Bonds8

About N-[4-[4-(3-phenylpropyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide

N-[4-[4-(3-phenylpropyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide (PubChem CID 52938291) has the molecular formula C22H27N3O3S and a molecular weight of 413.54 g/mol. Its IUPAC name is N-[4-[4-(3-phenylpropyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[4-(3-phenylpropyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide
PubChem CID52938291
Molecular FormulaC22H27N3O3S
Molecular Weight413.54 g/mol
Exact Mass413.18
IUPAC NameN-[4-[4-(3-phenylpropyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(CCCc3ccccc3)CC2)cc1
InChIInChI=1S/C22H27N3O3S/c1-2-22(26)23-20-10-12-21(13-11-20)29(27,28)25-17-15-24(16-18-25)14-6-9-19-7-4-3-5-8-19/h2-5,7-8,10-13H,1,6,9,14-18H2,(H,23,26)
InChIKeyOIUUTPUOELKWEI-UHFFFAOYSA-N
XLogP2.75
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 52.75
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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Related Compounds

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4-methyl-N-(2-piperidin-1-ylphenyl)benzenesulfonamide
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CID 9953205

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(3-phenylpropyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide?
The IUPAC name of N-[4-[4-(3-phenylpropyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide (CID 52938291) is N-[4-[4-(3-phenylpropyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide.
What is the SMILES notation for N-[4-[4-(3-phenylpropyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide?
The canonical SMILES for N-[4-[4-(3-phenylpropyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide is C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(CCCc3ccccc3)CC2)cc1.
What is the InChIKey of N-[4-[4-(3-phenylpropyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide?
The InChIKey is OIUUTPUOELKWEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3S/c1-2-22(26)23-20-10-12-21(13-11-20)29(27,28)25-17-15-24(16-18-25)14-6-9-19-7-4-3-5-8-19/h2-5,7-8,10-13H,1,6,9,14-18H2,(H,23,26).
What are the key properties of N-[4-[4-(3-phenylpropyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide?
N-[4-[4-(3-phenylpropyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide has a molecular weight of 413.54 g/mol, XLogP of 2.75, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(3-phenylpropyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide is sourced from PubChem (CID 52938291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).