1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one

C19H17F2N3O5S — CID 4805757

IUPAC1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one
SMILESO=C(C=Cc1cccc([N+](=O)[O-])c1)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1
InChIInChI=1S/C19H17F2N3O5S/c20-16-5-2-6-17(21)19(16)30(28,29)23-11-9-22(10-12-23)18(25)8-7-14-3-1-4-15(13-14)24(26)27/h1-8,13H,9-12H2
InChIKeyJJGTWTOXXYUMFV-UHFFFAOYSA-N
MW437.42 g/mol
LogP2.42
Rot. Bonds5

About 1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one

1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one (PubChem CID 4805757) has the molecular formula C19H17F2N3O5S and a molecular weight of 437.42 g/mol. Its IUPAC name is 1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one
PubChem CID4805757
Molecular FormulaC19H17F2N3O5S
Molecular Weight437.42 g/mol
Exact Mass437.09
IUPAC Name1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one
SMILESO=C(C=Cc1cccc([N+](=O)[O-])c1)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1
InChIInChI=1S/C19H17F2N3O5S/c20-16-5-2-6-17(21)19(16)30(28,29)23-11-9-22(10-12-23)18(25)8-7-14-3-1-4-15(13-14)24(26)27/h1-8,13H,9-12H2
InChIKeyJJGTWTOXXYUMFV-UHFFFAOYSA-N
XLogP2.42
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.42
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one
CID 6213489
(E)-1-(4-methylsulfonylpiperazin-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 39688380
(E)-1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-3-phenylprop-2-en-1-one
CID 7958565
(E)-3-(3-methylphenyl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 9496290
(E)-1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one
CID 30861674
4-[(E)-3-(3-nitrophenyl)prop-2-enoyl]piperazine-1-carboxamide
CID 141126730
1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one
CID 55344269
(E)-1-(4-methylpiperazin-4-ium-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 7040099
1-morpholin-4-yl-3-(3-nitrophenyl)prop-2-en-1-one
CID 682150
(E)-1-morpholin-4-yl-3-(3-nitrophenyl)prop-2-en-1-one
CID 682151
(E)-3-(3-chloro-4-methylphenyl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 26868023
(Z)-3-(3-nitrophenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]prop-2-en-1-one
CID 92910452

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one?
The IUPAC name of 1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one (CID 4805757) is 1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for 1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for 1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one is O=C(C=Cc1cccc([N+](=O)[O-])c1)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1.
What is the InChIKey of 1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one?
The InChIKey is JJGTWTOXXYUMFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2N3O5S/c20-16-5-2-6-17(21)19(16)30(28,29)23-11-9-22(10-12-23)18(25)8-7-14-3-1-4-15(13-14)24(26)27/h1-8,13H,9-12H2.
What are the key properties of 1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one?
1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one has a molecular weight of 437.42 g/mol, XLogP of 2.42, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 4805757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).