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

C23H29N3O3S — CID 52938294

IUPACN-[4-[4-(4-phenylbutyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(CCCCc3ccccc3)CC2)cc1
InChIInChI=1S/C23H29N3O3S/c1-2-23(27)24-21-11-13-22(14-12-21)30(28,29)26-18-16-25(17-19-26)15-7-6-10-20-8-4-3-5-9-20/h2-5,8-9,11-14H,1,6-7,10,15-19H2,(H,24,27)
InChIKeyWOFVKXAEDONAOH-UHFFFAOYSA-N
MW427.57 g/mol
LogP3.14
Rot. Bonds9

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

N-[4-[4-(4-phenylbutyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide (PubChem CID 52938294) has the molecular formula C23H29N3O3S and a molecular weight of 427.57 g/mol. Its IUPAC name is N-[4-[4-(4-phenylbutyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[4-(4-phenylbutyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide
PubChem CID52938294
Molecular FormulaC23H29N3O3S
Molecular Weight427.57 g/mol
Exact Mass427.19
IUPAC NameN-[4-[4-(4-phenylbutyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(CCCCc3ccccc3)CC2)cc1
InChIInChI=1S/C23H29N3O3S/c1-2-23(27)24-21-11-13-22(14-12-21)30(28,29)26-18-16-25(17-19-26)15-7-6-10-20-8-4-3-5-9-20/h2-5,8-9,11-14H,1,6-7,10,15-19H2,(H,24,27)
InChIKeyWOFVKXAEDONAOH-UHFFFAOYSA-N
XLogP3.14
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(4-phenylbutyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide?
The IUPAC name of N-[4-[4-(4-phenylbutyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide (CID 52938294) is N-[4-[4-(4-phenylbutyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide.
What is the SMILES notation for N-[4-[4-(4-phenylbutyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide?
The canonical SMILES for N-[4-[4-(4-phenylbutyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide is C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(CCCCc3ccccc3)CC2)cc1.
What is the InChIKey of N-[4-[4-(4-phenylbutyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide?
The InChIKey is WOFVKXAEDONAOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3S/c1-2-23(27)24-21-11-13-22(14-12-21)30(28,29)26-18-16-25(17-19-26)15-7-6-10-20-8-4-3-5-9-20/h2-5,8-9,11-14H,1,6-7,10,15-19H2,(H,24,27).
What are the key properties of N-[4-[4-(4-phenylbutyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide?
N-[4-[4-(4-phenylbutyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide has a molecular weight of 427.57 g/mol, XLogP of 3.14, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(4-phenylbutyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide is sourced from PubChem (CID 52938294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).