1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone

C18H19N3O5S — CID 7661822

IUPAC1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone
SMILESO=C(Cc1ccccc1[N+](=O)[O-])N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C18H19N3O5S/c22-18(14-15-6-4-5-9-17(15)21(23)24)19-10-12-20(13-11-19)27(25,26)16-7-2-1-3-8-16/h1-9H,10-14H2
InChIKeyUUBNEUIRSBXJFJ-UHFFFAOYSA-N
MW389.43 g/mol
LogP1.67
Rot. Bonds5

About 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone

1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone (PubChem CID 7661822) has the molecular formula C18H19N3O5S and a molecular weight of 389.43 g/mol. Its IUPAC name is 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone.

Molecular Properties

Compound Name1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone
PubChem CID7661822
Molecular FormulaC18H19N3O5S
Molecular Weight389.43 g/mol
Exact Mass389.10
IUPAC Name1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone
SMILESO=C(Cc1ccccc1[N+](=O)[O-])N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C18H19N3O5S/c22-18(14-15-6-4-5-9-17(15)21(23)24)19-10-12-20(13-11-19)27(25,26)16-7-2-1-3-8-16/h1-9H,10-14H2
InChIKeyUUBNEUIRSBXJFJ-UHFFFAOYSA-N
XLogP1.67
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone 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-({4-Nitrophenyl}methyl)-4-(phenylacetyl)piperazine
CID 874059
1-[4-(4-Nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylethanone
CID 1151501
2-(2-nitrophenyl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 1346615
N-[4-(butylsulfamoyl)phenyl]-2-(2-nitrophenyl)acetamide
CID 2187430
2-(2-Bicyclo[2.2.1]heptanyl)-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 4800542
(3-nitrophenyl)-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone
CID 8925144
(E)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one
CID 9495986
2-(4-Nitro-phenyl)-1-[4-(3-phenyl-propyl)-piperazin-1-yl]-ethanone
CID 9864023
2-(2-Nitro-phenyl)-1-[4-(3-phenyl-propyl)-piperazin-1-yl]-ethanone
CID 10522997
N-Allyl-N-{1-[(R)-4-(benzenesulfonyl-methyl-amino)-3-phenyl-butyl]-piperidin-4-yl}-2-(4-nitro-phenyl)-acetamide
CID 44461684
4-[4-(3-Nitrobenzoyl)piperazine-1-carbonyl]benzenesulfonamide
CID 49509448
2-(4-Nitrophenyl)-1-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]ethanone
CID 72375648

Frequently Asked Questions

What is the IUPAC name of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone?
The IUPAC name of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone (CID 7661822) is 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone.
What is the SMILES notation for 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone?
The canonical SMILES for 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone is O=C(Cc1ccccc1[N+](=O)[O-])N1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone?
The InChIKey is UUBNEUIRSBXJFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O5S/c22-18(14-15-6-4-5-9-17(15)21(23)24)19-10-12-20(13-11-19)27(25,26)16-7-2-1-3-8-16/h1-9H,10-14H2.
What are the key properties of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone?
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone has a molecular weight of 389.43 g/mol, XLogP of 1.67, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone is sourced from PubChem (CID 7661822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).