(3-methyl-4-nitrophenyl)-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone

C15H21N3O5S — CID 95753469

IUPAC(3-methyl-4-nitrophenyl)-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone
SMILESCc1cc(C(=O)N2CCN(CCS(C)(=O)=O)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H21N3O5S/c1-12-11-13(3-4-14(12)18(20)21)15(19)17-7-5-16(6-8-17)9-10-24(2,22)23/h3-4,11H,5-10H2,1-2H3
InChIKeyBQHYGAQJOHVSBC-UHFFFAOYSA-N
MW355.42 g/mol
LogP0.71
Rot. Bonds5

About (3-methyl-4-nitrophenyl)-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone

(3-methyl-4-nitrophenyl)-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone (PubChem CID 95753469) has the molecular formula C15H21N3O5S and a molecular weight of 355.42 g/mol. Its IUPAC name is (3-methyl-4-nitrophenyl)-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-methyl-4-nitrophenyl)-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone
PubChem CID95753469
Molecular FormulaC15H21N3O5S
Molecular Weight355.42 g/mol
Exact Mass355.12
IUPAC Name(3-methyl-4-nitrophenyl)-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone
SMILESCc1cc(C(=O)N2CCN(CCS(C)(=O)=O)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H21N3O5S/c1-12-11-13(3-4-14(12)18(20)21)15(19)17-7-5-16(6-8-17)9-10-24(2,22)23/h3-4,11H,5-10H2,1-2H3
InChIKeyBQHYGAQJOHVSBC-UHFFFAOYSA-N
XLogP0.71
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3-methyl-4-nitrophenyl)-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone 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

(3-methyl-4-nitrophenyl)-[4-(2-phenylethyl)piperazin-1-yl]methanone
CID 41418666
(4-methylphenyl)-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone
CID 94448657
[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-(3-methyl-4-nitrophenyl)methanone
CID 27846448
(3-methyl-4-nitrophenyl)-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 26867766
N-[1-(3-methyl-4-nitrobenzoyl)piperidin-4-yl]propane-1-sulfonamide
CID 38820600
(4-hydroxypiperidin-1-yl)-(3-methyl-4-nitrophenyl)methanone
CID 9245657
(3-methyl-4-nitrophenyl)-(4-phenylpiperazin-1-yl)methanone
CID 1121255
(3,4-dinitrophenyl)-(4-methylpiperazin-1-yl)methanone
CID 59139090
(3-methyl-4-nitrophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 3118731
(3-chloro-4-nitrophenyl)-(4-propylpiperazin-1-yl)methanone
CID 82775240
(4-ethylphenyl)-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone
CID 94063036
(3-bromophenyl)-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone
CID 95753438

Frequently Asked Questions

What is the IUPAC name of (3-methyl-4-nitrophenyl)-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone?
The IUPAC name of (3-methyl-4-nitrophenyl)-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone (CID 95753469) is (3-methyl-4-nitrophenyl)-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone.
What is the SMILES notation for (3-methyl-4-nitrophenyl)-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone?
The canonical SMILES for (3-methyl-4-nitrophenyl)-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone is Cc1cc(C(=O)N2CCN(CCS(C)(=O)=O)CC2)ccc1[N+](=O)[O-].
What is the InChIKey of (3-methyl-4-nitrophenyl)-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone?
The InChIKey is BQHYGAQJOHVSBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O5S/c1-12-11-13(3-4-14(12)18(20)21)15(19)17-7-5-16(6-8-17)9-10-24(2,22)23/h3-4,11H,5-10H2,1-2H3.
What are the key properties of (3-methyl-4-nitrophenyl)-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone?
(3-methyl-4-nitrophenyl)-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone has a molecular weight of 355.42 g/mol, XLogP of 0.71, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-4-nitrophenyl)-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 95753469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).