N-[[1-[3-(furan-2-yl)prop-2-enoyl]piperidin-4-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide

C20H21F3N2O4S — CID 71961640

IUPACN-[[1-[3-(furan-2-yl)prop-2-enoyl]piperidin-4-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESO=C(C=Cc1ccco1)N1CCC(CNS(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C20H21F3N2O4S/c21-20(22,23)16-3-1-5-18(13-16)30(27,28)24-14-15-8-10-25(11-9-15)19(26)7-6-17-4-2-12-29-17/h1-7,12-13,15,24H,8-11,14H2
InChIKeySHQFSIHVJVCFJD-UHFFFAOYSA-N
MW442.46 g/mol
LogP3.53
Rot. Bonds6

About N-[[1-[3-(furan-2-yl)prop-2-enoyl]piperidin-4-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide

N-[[1-[3-(furan-2-yl)prop-2-enoyl]piperidin-4-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 71961640) has the molecular formula C20H21F3N2O4S and a molecular weight of 442.46 g/mol. Its IUPAC name is N-[[1-[3-(furan-2-yl)prop-2-enoyl]piperidin-4-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[[1-[3-(furan-2-yl)prop-2-enoyl]piperidin-4-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID71961640
Molecular FormulaC20H21F3N2O4S
Molecular Weight442.46 g/mol
Exact Mass442.12
IUPAC NameN-[[1-[3-(furan-2-yl)prop-2-enoyl]piperidin-4-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESO=C(C=Cc1ccco1)N1CCC(CNS(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C20H21F3N2O4S/c21-20(22,23)16-3-1-5-18(13-16)30(27,28)24-14-15-8-10-25(11-9-15)19(26)7-6-17-4-2-12-29-17/h1-7,12-13,15,24H,8-11,14H2
InChIKeySHQFSIHVJVCFJD-UHFFFAOYSA-N
XLogP3.53
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.46
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[[[3-(trifluoromethyl)phenyl]sulfonylamino]methyl]piperidine-1-carboxylate
CID 152770738
N-[[1-[3-(furan-2-yl)prop-2-enoyl]piperidin-4-yl]methyl]-3-[4-(trifluoromethyl)phenyl]propanamide
CID 91939598
(E)-3-(furan-2-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one
CID 1292610
N-[[1-[(E)-3-(furan-2-yl)prop-2-enoyl]piperidin-4-yl]methyl]-4-(trifluoromethoxy)benzamide
CID 71796797
N-[[1-(oxolan-3-yl)piperidin-4-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide
CID 119104068
3-(furan-2-yl)-1-[4-(2-methoxyethyl)piperidin-1-yl]prop-2-en-1-one
CID 171136537
2-[4-[3-(furan-2-yl)prop-2-enoyl]-1-methylpiperazin-1-ium-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 3519641
N-[(3-chlorocyclobutyl)methyl]-3-(trifluoromethyl)benzenesulfonamide
CID 66004822
1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-3-(furan-2-yl)prop-2-en-1-one
CID 4805717
N-[[(3R)-oxolan-3-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide
CID 94061219
N-[1-(furan-2-carbonyl)piperidin-4-yl]-3-(trifluoromethyl)benzenesulfonamide
CID 46656593
(E)-3-(furan-2-yl)-1-(4-methylsulfonylpiperidin-1-yl)prop-2-en-1-one
CID 71805643

Frequently Asked Questions

What is the IUPAC name of N-[[1-[3-(furan-2-yl)prop-2-enoyl]piperidin-4-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[[1-[3-(furan-2-yl)prop-2-enoyl]piperidin-4-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide (CID 71961640) is N-[[1-[3-(furan-2-yl)prop-2-enoyl]piperidin-4-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[[1-[3-(furan-2-yl)prop-2-enoyl]piperidin-4-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[[1-[3-(furan-2-yl)prop-2-enoyl]piperidin-4-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide is O=C(C=Cc1ccco1)N1CCC(CNS(=O)(=O)c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of N-[[1-[3-(furan-2-yl)prop-2-enoyl]piperidin-4-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is SHQFSIHVJVCFJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N2O4S/c21-20(22,23)16-3-1-5-18(13-16)30(27,28)24-14-15-8-10-25(11-9-15)19(26)7-6-17-4-2-12-29-17/h1-7,12-13,15,24H,8-11,14H2.
What are the key properties of N-[[1-[3-(furan-2-yl)prop-2-enoyl]piperidin-4-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide?
N-[[1-[3-(furan-2-yl)prop-2-enoyl]piperidin-4-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 442.46 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[3-(furan-2-yl)prop-2-enoyl]piperidin-4-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 71961640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).