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

C20H20FN3O5S — CID 44533575

IUPAC4-fluoro-N-[1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperidin-4-yl]benzenesulfonamide
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)N1CCC(NS(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C20H20FN3O5S/c21-16-4-8-19(9-5-16)30(28,29)22-17-11-13-23(14-12-17)20(25)10-3-15-1-6-18(7-2-15)24(26)27/h1-10,17,22H,11-14H2/b10-3+
InChIKeyASRWADWAEKWXOO-XCVCLJGOSA-N
MW433.46 g/mol
LogP2.72
Rot. Bonds6

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

4-fluoro-N-[1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperidin-4-yl]benzenesulfonamide (PubChem CID 44533575) has the molecular formula C20H20FN3O5S and a molecular weight of 433.46 g/mol. Its IUPAC name is 4-fluoro-N-[1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperidin-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-[1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperidin-4-yl]benzenesulfonamide
PubChem CID44533575
Molecular FormulaC20H20FN3O5S
Molecular Weight433.46 g/mol
Exact Mass433.11
IUPAC Name4-fluoro-N-[1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperidin-4-yl]benzenesulfonamide
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)N1CCC(NS(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C20H20FN3O5S/c21-16-4-8-19(9-5-16)30(28,29)22-17-11-13-23(14-12-17)20(25)10-3-15-1-6-18(7-2-15)24(26)27/h1-10,17,22H,11-14H2/b10-3+
InChIKeyASRWADWAEKWXOO-XCVCLJGOSA-N
XLogP2.72
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 52.72
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperidin-4-yl]benzenesulfonamide?
The IUPAC name of 4-fluoro-N-[1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperidin-4-yl]benzenesulfonamide (CID 44533575) is 4-fluoro-N-[1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperidin-4-yl]benzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-[1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperidin-4-yl]benzenesulfonamide?
The canonical SMILES for 4-fluoro-N-[1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperidin-4-yl]benzenesulfonamide is O=C(/C=C/c1ccc([N+](=O)[O-])cc1)N1CCC(NS(=O)(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of 4-fluoro-N-[1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperidin-4-yl]benzenesulfonamide?
The InChIKey is ASRWADWAEKWXOO-XCVCLJGOSA-N. The full InChI is InChI=1S/C20H20FN3O5S/c21-16-4-8-19(9-5-16)30(28,29)22-17-11-13-23(14-12-17)20(25)10-3-15-1-6-18(7-2-15)24(26)27/h1-10,17,22H,11-14H2/b10-3+.
What are the key properties of 4-fluoro-N-[1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperidin-4-yl]benzenesulfonamide?
4-fluoro-N-[1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperidin-4-yl]benzenesulfonamide has a molecular weight of 433.46 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperidin-4-yl]benzenesulfonamide is sourced from PubChem (CID 44533575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).