N-[3-(4-fluorophenyl)sulfanylpropyl]-1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carboxamide

C23H27FN2O3S2 — CID 27802420

IUPACN-[3-(4-fluorophenyl)sulfanylpropyl]-1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carboxamide
SMILESO=C(NCCCSc1ccc(F)cc1)C1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1
InChIInChI=1S/C23H27FN2O3S2/c24-21-7-9-22(10-8-21)30-17-4-14-25-23(27)20-11-15-26(16-12-20)31(28,29)18-13-19-5-2-1-3-6-19/h1-3,5-10,13,18,20H,4,11-12,14-17H2,(H,25,27)/b18-13+
InChIKeyZNQCNGUEFUHUFI-QGOAFFKASA-N
MW462.61 g/mol
LogP4.14
Rot. Bonds9

About N-[3-(4-fluorophenyl)sulfanylpropyl]-1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carboxamide

N-[3-(4-fluorophenyl)sulfanylpropyl]-1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carboxamide (PubChem CID 27802420) has the molecular formula C23H27FN2O3S2 and a molecular weight of 462.61 g/mol. Its IUPAC name is N-[3-(4-fluorophenyl)sulfanylpropyl]-1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[3-(4-fluorophenyl)sulfanylpropyl]-1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carboxamide
PubChem CID27802420
Molecular FormulaC23H27FN2O3S2
Molecular Weight462.61 g/mol
Exact Mass462.14
IUPAC NameN-[3-(4-fluorophenyl)sulfanylpropyl]-1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carboxamide
SMILESO=C(NCCCSc1ccc(F)cc1)C1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1
InChIInChI=1S/C23H27FN2O3S2/c24-21-7-9-22(10-8-21)30-17-4-14-25-23(27)20-11-15-26(16-12-20)31(28,29)18-13-19-5-2-1-3-6-19/h1-3,5-10,13,18,20H,4,11-12,14-17H2,(H,25,27)/b18-13+
InChIKeyZNQCNGUEFUHUFI-QGOAFFKASA-N
XLogP4.14
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.61
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-difluorophenyl)sulfonyl-N-[3-(4-fluorophenyl)sulfanylpropyl]piperidine-4-carboxamide
CID 26635658
1-(benzenesulfonyl)-N-[3-(4-fluorophenyl)sulfanylpropyl]piperidine-3-carboxamide
CID 46438856
N-[(2,3-difluorophenyl)methyl]-1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carboxamide
CID 146443143
N-[2-(2-methylpiperidin-1-yl)ethyl]-1-(2-phenylethenylsulfonyl)piperidine-4-carboxamide
CID 55723617
N-[[2-(hydroxymethyl)phenyl]methyl]-1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carboxamide
CID 135337016
N-(2,6-difluorophenyl)-1-(2-phenylethenylsulfonyl)piperidine-4-carboxamide
CID 76859981
N-[2-(benzylamino)-2-oxoethyl]-1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carboxamide
CID 39821898
N-[[2-(diethylaminomethyl)phenyl]methyl]-1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carboxamide
CID 27335639
N-(imidazo[1,2-a]pyridin-2-ylmethyl)-1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carboxamide
CID 32970234
1-[(E)-2-phenylethenyl]sulfonyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-4-carboxamide
CID 27168672
N-[(4-methoxyphenyl)methyl]-1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carboxamide
CID 7959643
N-[(2R)-5-methylhexan-2-yl]-1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carboxamide
CID 8000435

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-fluorophenyl)sulfanylpropyl]-1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carboxamide?
The IUPAC name of N-[3-(4-fluorophenyl)sulfanylpropyl]-1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carboxamide (CID 27802420) is N-[3-(4-fluorophenyl)sulfanylpropyl]-1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-[3-(4-fluorophenyl)sulfanylpropyl]-1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-[3-(4-fluorophenyl)sulfanylpropyl]-1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carboxamide is O=C(NCCCSc1ccc(F)cc1)C1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1.
What is the InChIKey of N-[3-(4-fluorophenyl)sulfanylpropyl]-1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carboxamide?
The InChIKey is ZNQCNGUEFUHUFI-QGOAFFKASA-N. The full InChI is InChI=1S/C23H27FN2O3S2/c24-21-7-9-22(10-8-21)30-17-4-14-25-23(27)20-11-15-26(16-12-20)31(28,29)18-13-19-5-2-1-3-6-19/h1-3,5-10,13,18,20H,4,11-12,14-17H2,(H,25,27)/b18-13+.
What are the key properties of N-[3-(4-fluorophenyl)sulfanylpropyl]-1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carboxamide?
N-[3-(4-fluorophenyl)sulfanylpropyl]-1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carboxamide has a molecular weight of 462.61 g/mol, XLogP of 4.14, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-fluorophenyl)sulfanylpropyl]-1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 27802420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).