(E)-1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-(furan-2-yl)prop-2-en-1-one

C17H16F2N2O4S — CID 6215537

IUPAC(E)-1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-(furan-2-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccco1)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C17H16F2N2O4S/c18-15-5-4-14(12-16(15)19)26(23,24)21-9-7-20(8-10-21)17(22)6-3-13-2-1-11-25-13/h1-6,11-12H,7-10H2/b6-3+
InChIKeyUUPDEJYFRYEJKI-ZZXKWVIFSA-N
MW382.39 g/mol
LogP2.10
Rot. Bonds4

About (E)-1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-(furan-2-yl)prop-2-en-1-one

(E)-1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-(furan-2-yl)prop-2-en-1-one (PubChem CID 6215537) has the molecular formula C17H16F2N2O4S and a molecular weight of 382.39 g/mol. Its IUPAC name is (E)-1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-(furan-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-(furan-2-yl)prop-2-en-1-one
PubChem CID6215537
Molecular FormulaC17H16F2N2O4S
Molecular Weight382.39 g/mol
Exact Mass382.08
IUPAC Name(E)-1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-(furan-2-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccco1)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C17H16F2N2O4S/c18-15-5-4-14(12-16(15)19)26(23,24)21-9-7-20(8-10-21)17(22)6-3-13-2-1-11-25-13/h1-6,11-12H,7-10H2/b6-3+
InChIKeyUUPDEJYFRYEJKI-ZZXKWVIFSA-N
XLogP2.10
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.39
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-3-(furan-2-yl)prop-2-en-1-one
CID 4805717
3-(furan-2-yl)-1-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 4780868
(E)-3-(furan-2-yl)-1-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 26680823
3-(furan-2-yl)-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 78288616
(E)-3-(furan-2-yl)-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]prop-2-en-1-one
CID 17485902
(E)-1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-(3-fluorophenyl)prop-2-en-1-one
CID 6215578
1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-3-(furan-2-yl)prop-2-en-1-one
CID 4820387
(E)-1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-(4-methylphenyl)prop-2-en-1-one
CID 26869931
(E)-3-(furan-2-yl)-1-(4-methylsulfonylpiperazin-1-yl)prop-2-en-1-one
CID 45497154
(E)-3-(2,3-dichlorophenyl)-1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 26869539
(E)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(furan-2-yl)prop-2-en-1-one
CID 7998231
2-ethyl-6-[4-[(E)-3-(furan-2-yl)prop-2-enoyl]piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 53065078

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-(furan-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-(furan-2-yl)prop-2-en-1-one (CID 6215537) is (E)-1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-(furan-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-(furan-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-(furan-2-yl)prop-2-en-1-one is O=C(/C=C/c1ccco1)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1.
What is the InChIKey of (E)-1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-(furan-2-yl)prop-2-en-1-one?
The InChIKey is UUPDEJYFRYEJKI-ZZXKWVIFSA-N. The full InChI is InChI=1S/C17H16F2N2O4S/c18-15-5-4-14(12-16(15)19)26(23,24)21-9-7-20(8-10-21)17(22)6-3-13-2-1-11-25-13/h1-6,11-12H,7-10H2/b6-3+.
What are the key properties of (E)-1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-(furan-2-yl)prop-2-en-1-one?
(E)-1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-(furan-2-yl)prop-2-en-1-one has a molecular weight of 382.39 g/mol, XLogP of 2.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-(furan-2-yl)prop-2-en-1-one is sourced from PubChem (CID 6215537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).