4-but-3-enoxy-N-[(4-piperidin-1-ylphenyl)methyl]benzenesulfonamide

C22H28N2O3S — CID 141032460

IUPAC4-but-3-enoxy-N-[(4-piperidin-1-ylphenyl)methyl]benzenesulfonamide
SMILESC=CCCOc1ccc(S(=O)(=O)NCc2ccc(N3CCCCC3)cc2)cc1
InChIInChI=1S/C22H28N2O3S/c1-2-3-17-27-21-11-13-22(14-12-21)28(25,26)23-18-19-7-9-20(10-8-19)24-15-5-4-6-16-24/h2,7-14,23H,1,3-6,15-18H2
InChIKeyMYRPCUXALVDKSU-UHFFFAOYSA-N
MW400.54 g/mol
LogP4.11
Rot. Bonds9

About 4-but-3-enoxy-N-[(4-piperidin-1-ylphenyl)methyl]benzenesulfonamide

4-but-3-enoxy-N-[(4-piperidin-1-ylphenyl)methyl]benzenesulfonamide (PubChem CID 141032460) has the molecular formula C22H28N2O3S and a molecular weight of 400.54 g/mol. Its IUPAC name is 4-but-3-enoxy-N-[(4-piperidin-1-ylphenyl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-but-3-enoxy-N-[(4-piperidin-1-ylphenyl)methyl]benzenesulfonamide
PubChem CID141032460
Molecular FormulaC22H28N2O3S
Molecular Weight400.54 g/mol
Exact Mass400.18
IUPAC Name4-but-3-enoxy-N-[(4-piperidin-1-ylphenyl)methyl]benzenesulfonamide
SMILESC=CCCOc1ccc(S(=O)(=O)NCc2ccc(N3CCCCC3)cc2)cc1
InChIInChI=1S/C22H28N2O3S/c1-2-3-17-27-21-11-13-22(14-12-21)28(25,26)23-18-19-7-9-20(10-8-19)24-15-5-4-6-16-24/h2,7-14,23H,1,3-6,15-18H2
InChIKeyMYRPCUXALVDKSU-UHFFFAOYSA-N
XLogP4.11
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.54
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-4-piperidin-1-ylbenzenesulfonamide
CID 735438
4-but-3-enoxy-N-[(2-fluoro-4-pyridinyl)methyl]benzenesulfonamide
CID 141032459
2-oxo-N-[(4-piperidin-1-ylphenyl)methyl]-1,3-dihydrobenzimidazole-5-sulfonamide
CID 110405118
N-[2-methoxy-5-[(4-piperidin-1-ylphenyl)methylsulfamoyl]phenyl]acetamide
CID 56921177
4-methyl-N-[2-(4-piperidin-1-ylphenyl)ethyl]benzenesulfonamide
CID 16891081
N-(4-piperidin-1-ylphenyl)-4-(prop-2-enylsulfamoyl)benzamide
CID 17473471
N-[3-(4-morpholin-4-ylphenyl)propyl]-4-propoxybenzenesulfonamide
CID 16891041
N-[(4-pyrrolidin-1-ylphenyl)methyl]prop-2-en-1-amine
CID 43755382
2-oxo-N-[(4-pyrrolidin-1-ylphenyl)methyl]-3H-1,3-benzoxazole-6-sulfonamide
CID 110405075
4-chloro-N-[[4-(4-methylpiperazin-4-ium-1-yl)phenyl]methyl]benzenesulfonamide
CID 7210705
N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4-propan-2-ylbenzenesulfonamide
CID 110405212
4-methoxy-2,3-dimethyl-N-[(4-piperidin-1-ylphenyl)methyl]benzenesulfonamide
CID 100737435

Frequently Asked Questions

What is the IUPAC name of 4-but-3-enoxy-N-[(4-piperidin-1-ylphenyl)methyl]benzenesulfonamide?
The IUPAC name of 4-but-3-enoxy-N-[(4-piperidin-1-ylphenyl)methyl]benzenesulfonamide (CID 141032460) is 4-but-3-enoxy-N-[(4-piperidin-1-ylphenyl)methyl]benzenesulfonamide.
What is the SMILES notation for 4-but-3-enoxy-N-[(4-piperidin-1-ylphenyl)methyl]benzenesulfonamide?
The canonical SMILES for 4-but-3-enoxy-N-[(4-piperidin-1-ylphenyl)methyl]benzenesulfonamide is C=CCCOc1ccc(S(=O)(=O)NCc2ccc(N3CCCCC3)cc2)cc1.
What is the InChIKey of 4-but-3-enoxy-N-[(4-piperidin-1-ylphenyl)methyl]benzenesulfonamide?
The InChIKey is MYRPCUXALVDKSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3S/c1-2-3-17-27-21-11-13-22(14-12-21)28(25,26)23-18-19-7-9-20(10-8-19)24-15-5-4-6-16-24/h2,7-14,23H,1,3-6,15-18H2.
What are the key properties of 4-but-3-enoxy-N-[(4-piperidin-1-ylphenyl)methyl]benzenesulfonamide?
4-but-3-enoxy-N-[(4-piperidin-1-ylphenyl)methyl]benzenesulfonamide has a molecular weight of 400.54 g/mol, XLogP of 4.11, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-3-enoxy-N-[(4-piperidin-1-ylphenyl)methyl]benzenesulfonamide is sourced from PubChem (CID 141032460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).