N-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]-4-fluorobenzenesulfonamide

C20H19Cl2FN2O3S — CID 34339687

IUPACN-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]-4-fluorobenzenesulfonamide
SMILESO=C(/C=C/c1ccc(Cl)c(Cl)c1)N1CCC(NS(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C20H19Cl2FN2O3S/c21-18-7-1-14(13-19(18)22)2-8-20(26)25-11-9-16(10-12-25)24-29(27,28)17-5-3-15(23)4-6-17/h1-8,13,16,24H,9-12H2/b8-2+
InChIKeyCAXTZDHIRHPTIX-KRXBUXKQSA-N
MW457.35 g/mol
LogP4.12
Rot. Bonds5

About N-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]-4-fluorobenzenesulfonamide

N-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]-4-fluorobenzenesulfonamide (PubChem CID 34339687) has the molecular formula C20H19Cl2FN2O3S and a molecular weight of 457.35 g/mol. Its IUPAC name is N-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]-4-fluorobenzenesulfonamide
PubChem CID34339687
Molecular FormulaC20H19Cl2FN2O3S
Molecular Weight457.35 g/mol
Exact Mass456.05
IUPAC NameN-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]-4-fluorobenzenesulfonamide
SMILESO=C(/C=C/c1ccc(Cl)c(Cl)c1)N1CCC(NS(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C20H19Cl2FN2O3S/c21-18-7-1-14(13-19(18)22)2-8-20(26)25-11-9-16(10-12-25)24-29(27,28)17-5-3-15(23)4-6-17/h1-8,13,16,24H,9-12H2/b8-2+
InChIKeyCAXTZDHIRHPTIX-KRXBUXKQSA-N
XLogP4.12
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.35
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]-4-fluorobenzenesulfonamide (CID 34339687) is N-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]-4-fluorobenzenesulfonamide is O=C(/C=C/c1ccc(Cl)c(Cl)c1)N1CCC(NS(=O)(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of N-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]-4-fluorobenzenesulfonamide?
The InChIKey is CAXTZDHIRHPTIX-KRXBUXKQSA-N. The full InChI is InChI=1S/C20H19Cl2FN2O3S/c21-18-7-1-14(13-19(18)22)2-8-20(26)25-11-9-16(10-12-25)24-29(27,28)17-5-3-15(23)4-6-17/h1-8,13,16,24H,9-12H2/b8-2+.
What are the key properties of N-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]-4-fluorobenzenesulfonamide?
N-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]-4-fluorobenzenesulfonamide has a molecular weight of 457.35 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 34339687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).