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

C21H20F3N3O5S — CID 44533577

IUPACN-[1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperidin-4-yl]-3-(trifluoromethyl)benzenesulfonamide
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)N1CCC(NS(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H20F3N3O5S/c22-21(23,24)16-2-1-3-19(14-16)33(31,32)25-17-10-12-26(13-11-17)20(28)9-6-15-4-7-18(8-5-15)27(29)30/h1-9,14,17,25H,10-13H2/b9-6+
InChIKeyMOOUOKDWYRKUCX-RMKNXTFCSA-N
MW483.47 g/mol
LogP3.60
Rot. Bonds6

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

N-[1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperidin-4-yl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 44533577) has the molecular formula C21H20F3N3O5S and a molecular weight of 483.47 g/mol. Its IUPAC name is N-[1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperidin-4-yl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperidin-4-yl]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID44533577
Molecular FormulaC21H20F3N3O5S
Molecular Weight483.47 g/mol
Exact Mass483.11
IUPAC NameN-[1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperidin-4-yl]-3-(trifluoromethyl)benzenesulfonamide
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)N1CCC(NS(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H20F3N3O5S/c22-21(23,24)16-2-1-3-19(14-16)33(31,32)25-17-10-12-26(13-11-17)20(28)9-6-15-4-7-18(8-5-15)27(29)30/h1-9,14,17,25H,10-13H2/b9-6+
InChIKeyMOOUOKDWYRKUCX-RMKNXTFCSA-N
XLogP3.60
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.47
LogP ≤ 53.60
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'}

Analyze N-[1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperidin-4-yl]-3-(trifluoromethyl)benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperidin-4-yl]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperidin-4-yl]-3-(trifluoromethyl)benzenesulfonamide (CID 44533577) is N-[1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperidin-4-yl]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperidin-4-yl]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperidin-4-yl]-3-(trifluoromethyl)benzenesulfonamide is O=C(/C=C/c1ccc([N+](=O)[O-])cc1)N1CCC(NS(=O)(=O)c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of N-[1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperidin-4-yl]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is MOOUOKDWYRKUCX-RMKNXTFCSA-N. The full InChI is InChI=1S/C21H20F3N3O5S/c22-21(23,24)16-2-1-3-19(14-16)33(31,32)25-17-10-12-26(13-11-17)20(28)9-6-15-4-7-18(8-5-15)27(29)30/h1-9,14,17,25H,10-13H2/b9-6+.
What are the key properties of N-[1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperidin-4-yl]-3-(trifluoromethyl)benzenesulfonamide?
N-[1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperidin-4-yl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 483.47 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperidin-4-yl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 44533577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).