(E)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one

C19H19N3O5S — CID 9495986

IUPAC(E)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C19H19N3O5S/c23-19(11-8-16-6-9-17(10-7-16)22(24)25)20-12-14-21(15-13-20)28(26,27)18-4-2-1-3-5-18/h1-11H,12-15H2/b11-8+
InChIKeyAYVMKXQPDXMJPN-DHZHZOJOSA-N
MW401.44 g/mol
LogP2.14
Rot. Bonds5

About (E)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one

(E)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one (PubChem CID 9495986) has the molecular formula C19H19N3O5S and a molecular weight of 401.44 g/mol. Its IUPAC name is (E)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one
PubChem CID9495986
Molecular FormulaC19H19N3O5S
Molecular Weight401.44 g/mol
Exact Mass401.10
IUPAC Name(E)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C19H19N3O5S/c23-19(11-8-16-6-9-17(10-7-16)22(24)25)20-12-14-21(15-13-20)28(26,27)18-4-2-1-3-5-18/h1-11H,12-15H2/b11-8+
InChIKeyAYVMKXQPDXMJPN-DHZHZOJOSA-N
XLogP2.14
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 52.14
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'}

Analyze (E)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one with MolForge

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

Launch Full Analysis

Related Compounds

1-Benzyl-4-(2-nitrophenyl)sulfonylpiperazine
CID 1049874
(E)-N-hydroxy-3-[3-(4-phenylpiperazin-1-yl)sulfonylphenyl]prop-2-enamide
CID 10309493
(E)-N-[4-(cycloheptylsulfamoyl)phenyl]-N-methyl-3-(4-nitrophenyl)prop-2-enamide
CID 15049733
1-[4-(4-Nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylethanone
CID 1151501
N-[4-(aminosulfonyl)benzyl]-3-(2-nitrophenyl)acrylamide
CID 1307982
N-{2-[4-(aminosulfonyl)phenyl]ethyl}-3-(4-nitrophenyl)acrylamide
CID 1308682
(E)-N-[3-(diethylsulfamoyl)phenyl]-3-(4-nitrophenyl)prop-2-enamide
CID 7760005
2-[1-(4-nitro-benzyl)-(sulfonyl-(2-methylbenzene))-ureido]-N-Hydroxy-acetamide
CID 10502327
2-[1-(4-nitro-benzyl)-(sulfonyl-(4-methylbenzene))-ureido]-N-Hydroxy-acetamide
CID 10550145
2-[Benzenesulfonyl-(4-nitro-benzyl)-amino]-N-hydroxy-acetamide
CID 10737552
N-Hydroxy-2-[(4-nitro-benzyl)-(toluene-4-sulfonyl)-amino]-acetamide
CID 10785952
2-[1-(4-nitro-benzyl)-(sulfonyl-benzene)-ureido]-N-Hydroxy-acetamide
CID 11795715

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one (CID 9495986) is (E)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one is O=C(/C=C/c1ccc([N+](=O)[O-])cc1)N1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of (E)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one?
The InChIKey is AYVMKXQPDXMJPN-DHZHZOJOSA-N. The full InChI is InChI=1S/C19H19N3O5S/c23-19(11-8-16-6-9-17(10-7-16)22(24)25)20-12-14-21(15-13-20)28(26,27)18-4-2-1-3-5-18/h1-11H,12-15H2/b11-8+.
What are the key properties of (E)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one?
(E)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one has a molecular weight of 401.44 g/mol, XLogP of 2.14, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 9495986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).