1-[(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl]piperidine-4-sulfonyl fluoride

C19H26FNO5S — CID 166409046

IUPAC1-[(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl]piperidine-4-sulfonyl fluoride
SMILESCCCCOc1ccc(/C=C/C(=O)N2CCC(S(=O)(=O)F)CC2)cc1OC
InChIInChI=1S/C19H26FNO5S/c1-3-4-13-26-17-7-5-15(14-18(17)25-2)6-8-19(22)21-11-9-16(10-12-21)27(20,23)24/h5-8,14,16H,3-4,9-13H2,1-2H3/b8-6+
InChIKeyGTWYQFNZNXJWEI-SOFGYWHQSA-N
MW399.48 g/mol
LogP3.18
Rot. Bonds8

About 1-[(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl]piperidine-4-sulfonyl fluoride

1-[(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl]piperidine-4-sulfonyl fluoride (PubChem CID 166409046) has the molecular formula C19H26FNO5S and a molecular weight of 399.48 g/mol. Its IUPAC name is 1-[(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl]piperidine-4-sulfonyl fluoride.

Molecular Properties

Compound Name1-[(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl]piperidine-4-sulfonyl fluoride
PubChem CID166409046
Molecular FormulaC19H26FNO5S
Molecular Weight399.48 g/mol
Exact Mass399.15
IUPAC Name1-[(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl]piperidine-4-sulfonyl fluoride
SMILESCCCCOc1ccc(/C=C/C(=O)N2CCC(S(=O)(=O)F)CC2)cc1OC
InChIInChI=1S/C19H26FNO5S/c1-3-4-13-26-17-7-5-15(14-18(17)25-2)6-8-19(22)21-11-9-16(10-12-21)27(20,23)24/h5-8,14,16H,3-4,9-13H2,1-2H3/b8-6+
InChIKeyGTWYQFNZNXJWEI-SOFGYWHQSA-N
XLogP3.18
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.48
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

(E)-3-(4-butoxy-3-methoxyphenyl)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 26868796
N-[1-[(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl]piperidin-4-yl]benzamide
CID 34424345
(E)-3-(4-butoxy-3-methoxyphenyl)-1-(2,2-dimethylmorpholin-4-yl)prop-2-en-1-one
CID 55675477
(E)-3-(3-methoxy-4-propoxyphenyl)-1-piperazin-1-ylprop-2-en-1-one
CID 39306054
(E)-3-(3-methoxy-4-propoxyphenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one
CID 19167488
(E)-3-(4-butoxy-3-methoxyphenyl)-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]prop-2-en-1-one
CID 55917622
N-[1-[(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl]piperidin-4-yl]-1-methylpyrazole-4-carboxamide
CID 55749638
1-[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]piperidine-4-carboxamide
CID 30880354
(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl chloride
CID 21322652
3-(3,4-dimethoxyphenyl)-1-[4-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]prop-2-en-1-one
CID 4690668
(E)-3-(4-butoxy-3-methoxyphenyl)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)prop-2-en-1-one
CID 30218903
ethyl 4-[[(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl]amino]piperidine-1-carboxylate
CID 43010695

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl]piperidine-4-sulfonyl fluoride?
The IUPAC name of 1-[(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl]piperidine-4-sulfonyl fluoride (CID 166409046) is 1-[(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl]piperidine-4-sulfonyl fluoride.
What is the SMILES notation for 1-[(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl]piperidine-4-sulfonyl fluoride?
The canonical SMILES for 1-[(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl]piperidine-4-sulfonyl fluoride is CCCCOc1ccc(/C=C/C(=O)N2CCC(S(=O)(=O)F)CC2)cc1OC.
What is the InChIKey of 1-[(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl]piperidine-4-sulfonyl fluoride?
The InChIKey is GTWYQFNZNXJWEI-SOFGYWHQSA-N. The full InChI is InChI=1S/C19H26FNO5S/c1-3-4-13-26-17-7-5-15(14-18(17)25-2)6-8-19(22)21-11-9-16(10-12-21)27(20,23)24/h5-8,14,16H,3-4,9-13H2,1-2H3/b8-6+.
What are the key properties of 1-[(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl]piperidine-4-sulfonyl fluoride?
1-[(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl]piperidine-4-sulfonyl fluoride has a molecular weight of 399.48 g/mol, XLogP of 3.18, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl]piperidine-4-sulfonyl fluoride is sourced from PubChem (CID 166409046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).