2-[4-[4-(diethylsulfamoyl)-2-nitrophenyl]piperazin-1-yl]-N-methylacetamide

C17H27N5O5S — CID 55354108

IUPAC2-[4-[4-(diethylsulfamoyl)-2-nitrophenyl]piperazin-1-yl]-N-methylacetamide
SMILESCCN(CC)S(=O)(=O)c1ccc(N2CCN(CC(=O)NC)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H27N5O5S/c1-4-21(5-2)28(26,27)14-6-7-15(16(12-14)22(24)25)20-10-8-19(9-11-20)13-17(23)18-3/h6-7,12H,4-5,8-11,13H2,1-3H3,(H,18,23)
InChIKeyBPOMLUNTSAXDQP-UHFFFAOYSA-N
MW413.50 g/mol
LogP0.49
Rot. Bonds8

About 2-[4-[4-(diethylsulfamoyl)-2-nitrophenyl]piperazin-1-yl]-N-methylacetamide

2-[4-[4-(diethylsulfamoyl)-2-nitrophenyl]piperazin-1-yl]-N-methylacetamide (PubChem CID 55354108) has the molecular formula C17H27N5O5S and a molecular weight of 413.50 g/mol. Its IUPAC name is 2-[4-[4-(diethylsulfamoyl)-2-nitrophenyl]piperazin-1-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[4-[4-(diethylsulfamoyl)-2-nitrophenyl]piperazin-1-yl]-N-methylacetamide
PubChem CID55354108
Molecular FormulaC17H27N5O5S
Molecular Weight413.50 g/mol
Exact Mass413.17
IUPAC Name2-[4-[4-(diethylsulfamoyl)-2-nitrophenyl]piperazin-1-yl]-N-methylacetamide
SMILESCCN(CC)S(=O)(=O)c1ccc(N2CCN(CC(=O)NC)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H27N5O5S/c1-4-21(5-2)28(26,27)14-6-7-15(16(12-14)22(24)25)20-10-8-19(9-11-20)13-17(23)18-3/h6-7,12H,4-5,8-11,13H2,1-3H3,(H,18,23)
InChIKeyBPOMLUNTSAXDQP-UHFFFAOYSA-N
XLogP0.49
TPSA116.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[4-[4-(diethylsulfamoyl)-2-nitrophenyl]piperazin-1-yl]-N-methylacetamide 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

2-[4-[4-(diethylsulfamoyl)-2-nitrophenyl]piperazin-1-yl]-N-(2-methylpropyl)acetamide
CID 35788800
ethyl 4-[4-(diethylsulfamoyl)-2-nitrophenyl]piperazine-1-carboxylate
CID 46797953
N,N-diethyl-4-(4-methylsulfonylpiperazin-1-yl)-3-nitrobenzenesulfonamide
CID 24525906
N,N-diethyl-4-(4-ethylpiperazin-4-ium-1-yl)-3-nitrobenzenesulfonamide
CID 7761235
4-[4-(benzenesulfonyl)piperazin-1-yl]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 26943074
N,N-diethyl-4-[4-(4-methylsulfanylbenzoyl)piperazin-1-yl]-3-nitrobenzenesulfonamide
CID 24545988
N,N-diethyl-4-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-nitrobenzenesulfonamide
CID 55531079
N,N-diethyl-4-(3-hydroxy-3-methylpyrrolidin-1-yl)-3-nitrobenzenesulfonamide
CID 133344504
N,N-diethyl-4-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-3-nitrobenzenesulfonamide
CID 9311198
N,N-diethyl-4-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-3-nitrobenzenesulfonamide
CID 32698290
N-methyl-2-[4-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)piperazin-1-yl]acetamide
CID 55377897
N-butan-2-yl-2-[4-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperazin-1-yl]acetamide
CID 43010335

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(diethylsulfamoyl)-2-nitrophenyl]piperazin-1-yl]-N-methylacetamide?
The IUPAC name of 2-[4-[4-(diethylsulfamoyl)-2-nitrophenyl]piperazin-1-yl]-N-methylacetamide (CID 55354108) is 2-[4-[4-(diethylsulfamoyl)-2-nitrophenyl]piperazin-1-yl]-N-methylacetamide.
What is the SMILES notation for 2-[4-[4-(diethylsulfamoyl)-2-nitrophenyl]piperazin-1-yl]-N-methylacetamide?
The canonical SMILES for 2-[4-[4-(diethylsulfamoyl)-2-nitrophenyl]piperazin-1-yl]-N-methylacetamide is CCN(CC)S(=O)(=O)c1ccc(N2CCN(CC(=O)NC)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[4-[4-(diethylsulfamoyl)-2-nitrophenyl]piperazin-1-yl]-N-methylacetamide?
The InChIKey is BPOMLUNTSAXDQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O5S/c1-4-21(5-2)28(26,27)14-6-7-15(16(12-14)22(24)25)20-10-8-19(9-11-20)13-17(23)18-3/h6-7,12H,4-5,8-11,13H2,1-3H3,(H,18,23).
What are the key properties of 2-[4-[4-(diethylsulfamoyl)-2-nitrophenyl]piperazin-1-yl]-N-methylacetamide?
2-[4-[4-(diethylsulfamoyl)-2-nitrophenyl]piperazin-1-yl]-N-methylacetamide has a molecular weight of 413.50 g/mol, XLogP of 0.49, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(diethylsulfamoyl)-2-nitrophenyl]piperazin-1-yl]-N-methylacetamide is sourced from PubChem (CID 55354108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).