4-fluoro-N-[1-[(E)-3-(2-fluorophenyl)prop-2-enoyl]piperidin-4-yl]benzenesulfonamide

C20H20F2N2O3S — CID 34340124

IUPAC4-fluoro-N-[1-[(E)-3-(2-fluorophenyl)prop-2-enoyl]piperidin-4-yl]benzenesulfonamide
SMILESO=C(/C=C/c1ccccc1F)N1CCC(NS(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C20H20F2N2O3S/c21-16-6-8-18(9-7-16)28(26,27)23-17-11-13-24(14-12-17)20(25)10-5-15-3-1-2-4-19(15)22/h1-10,17,23H,11-14H2/b10-5+
InChIKeyMHUUWWDMJDBVHZ-BJMVGYQFSA-N
MW406.45 g/mol
LogP2.95
Rot. Bonds5

About 4-fluoro-N-[1-[(E)-3-(2-fluorophenyl)prop-2-enoyl]piperidin-4-yl]benzenesulfonamide

4-fluoro-N-[1-[(E)-3-(2-fluorophenyl)prop-2-enoyl]piperidin-4-yl]benzenesulfonamide (PubChem CID 34340124) has the molecular formula C20H20F2N2O3S and a molecular weight of 406.45 g/mol. Its IUPAC name is 4-fluoro-N-[1-[(E)-3-(2-fluorophenyl)prop-2-enoyl]piperidin-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-[1-[(E)-3-(2-fluorophenyl)prop-2-enoyl]piperidin-4-yl]benzenesulfonamide
PubChem CID34340124
Molecular FormulaC20H20F2N2O3S
Molecular Weight406.45 g/mol
Exact Mass406.12
IUPAC Name4-fluoro-N-[1-[(E)-3-(2-fluorophenyl)prop-2-enoyl]piperidin-4-yl]benzenesulfonamide
SMILESO=C(/C=C/c1ccccc1F)N1CCC(NS(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C20H20F2N2O3S/c21-16-6-8-18(9-7-16)28(26,27)23-17-11-13-24(14-12-17)20(25)10-5-15-3-1-2-4-19(15)22/h1-10,17,23H,11-14H2/b10-5+
InChIKeyMHUUWWDMJDBVHZ-BJMVGYQFSA-N
XLogP2.95
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.45
LogP ≤ 52.95
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 4-fluoro-N-[1-[(E)-3-(2-fluorophenyl)prop-2-enoyl]piperidin-4-yl]benzenesulfonamide?
The IUPAC name of 4-fluoro-N-[1-[(E)-3-(2-fluorophenyl)prop-2-enoyl]piperidin-4-yl]benzenesulfonamide (CID 34340124) is 4-fluoro-N-[1-[(E)-3-(2-fluorophenyl)prop-2-enoyl]piperidin-4-yl]benzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-[1-[(E)-3-(2-fluorophenyl)prop-2-enoyl]piperidin-4-yl]benzenesulfonamide?
The canonical SMILES for 4-fluoro-N-[1-[(E)-3-(2-fluorophenyl)prop-2-enoyl]piperidin-4-yl]benzenesulfonamide is O=C(/C=C/c1ccccc1F)N1CCC(NS(=O)(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of 4-fluoro-N-[1-[(E)-3-(2-fluorophenyl)prop-2-enoyl]piperidin-4-yl]benzenesulfonamide?
The InChIKey is MHUUWWDMJDBVHZ-BJMVGYQFSA-N. The full InChI is InChI=1S/C20H20F2N2O3S/c21-16-6-8-18(9-7-16)28(26,27)23-17-11-13-24(14-12-17)20(25)10-5-15-3-1-2-4-19(15)22/h1-10,17,23H,11-14H2/b10-5+.
What are the key properties of 4-fluoro-N-[1-[(E)-3-(2-fluorophenyl)prop-2-enoyl]piperidin-4-yl]benzenesulfonamide?
4-fluoro-N-[1-[(E)-3-(2-fluorophenyl)prop-2-enoyl]piperidin-4-yl]benzenesulfonamide has a molecular weight of 406.45 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[1-[(E)-3-(2-fluorophenyl)prop-2-enoyl]piperidin-4-yl]benzenesulfonamide is sourced from PubChem (CID 34340124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).