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

C20H33N5O5S — CID 35788800

IUPAC2-[4-[4-(diethylsulfamoyl)-2-nitrophenyl]piperazin-1-yl]-N-(2-methylpropyl)acetamide
SMILESCCN(CC)S(=O)(=O)c1ccc(N2CCN(CC(=O)NCC(C)C)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H33N5O5S/c1-5-24(6-2)31(29,30)17-7-8-18(19(13-17)25(27)28)23-11-9-22(10-12-23)15-20(26)21-14-16(3)4/h7-8,13,16H,5-6,9-12,14-15H2,1-4H3,(H,21,26)
InChIKeyZWAWUJXNKBNWBW-UHFFFAOYSA-N
MW455.58 g/mol
LogP1.52
Rot. Bonds10

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

2-[4-[4-(diethylsulfamoyl)-2-nitrophenyl]piperazin-1-yl]-N-(2-methylpropyl)acetamide (PubChem CID 35788800) has the molecular formula C20H33N5O5S and a molecular weight of 455.58 g/mol. Its IUPAC name is 2-[4-[4-(diethylsulfamoyl)-2-nitrophenyl]piperazin-1-yl]-N-(2-methylpropyl)acetamide.

Molecular Properties

Compound Name2-[4-[4-(diethylsulfamoyl)-2-nitrophenyl]piperazin-1-yl]-N-(2-methylpropyl)acetamide
PubChem CID35788800
Molecular FormulaC20H33N5O5S
Molecular Weight455.58 g/mol
Exact Mass455.22
IUPAC Name2-[4-[4-(diethylsulfamoyl)-2-nitrophenyl]piperazin-1-yl]-N-(2-methylpropyl)acetamide
SMILESCCN(CC)S(=O)(=O)c1ccc(N2CCN(CC(=O)NCC(C)C)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H33N5O5S/c1-5-24(6-2)31(29,30)17-7-8-18(19(13-17)25(27)28)23-11-9-22(10-12-23)15-20(26)21-14-16(3)4/h7-8,13,16H,5-6,9-12,14-15H2,1-4H3,(H,21,26)
InChIKeyZWAWUJXNKBNWBW-UHFFFAOYSA-N
XLogP1.52
TPSA116.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.58
LogP ≤ 51.52
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'}

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Related Compounds

2-[4-[4-(diethylsulfamoyl)-2-nitrophenyl]piperazin-1-yl]-N-methylacetamide
CID 55354108
ethyl 4-[4-(diethylsulfamoyl)-2-nitrophenyl]piperazine-1-carboxylate
CID 46797953
N,N-diethyl-4-(4-methylsulfonylpiperazin-1-yl)-3-nitrobenzenesulfonamide
CID 24525906
2-[4-(diethylsulfamoyl)-2-nitrophenoxy]-N-(2-methylpropyl)acetamide
CID 4234441
N-butan-2-yl-2-[4-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperazin-1-yl]acetamide
CID 43010335
N,N-diethyl-4-(4-ethylpiperazin-4-ium-1-yl)-3-nitrobenzenesulfonamide
CID 7761235
5-(diethylsulfamoyl)-N-(2-methylpropyl)-2-pyrrolidin-1-ylbenzamide
CID 51159074
4-[4-(benzenesulfonyl)piperazin-1-yl]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 26943074
N,N-diethyl-4-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-nitrobenzenesulfonamide
CID 55531079
N,N-diethyl-4-[4-(4-methylsulfanylbenzoyl)piperazin-1-yl]-3-nitrobenzenesulfonamide
CID 24545988
N-benzyl-2-[4-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)piperazin-1-yl]acetamide
CID 24607550
2-[4-[4-[(2,4-dimethylphenyl)sulfamoyl]-2-nitrophenyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 55370441

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(diethylsulfamoyl)-2-nitrophenyl]piperazin-1-yl]-N-(2-methylpropyl)acetamide?
The IUPAC name of 2-[4-[4-(diethylsulfamoyl)-2-nitrophenyl]piperazin-1-yl]-N-(2-methylpropyl)acetamide (CID 35788800) is 2-[4-[4-(diethylsulfamoyl)-2-nitrophenyl]piperazin-1-yl]-N-(2-methylpropyl)acetamide.
What is the SMILES notation for 2-[4-[4-(diethylsulfamoyl)-2-nitrophenyl]piperazin-1-yl]-N-(2-methylpropyl)acetamide?
The canonical SMILES for 2-[4-[4-(diethylsulfamoyl)-2-nitrophenyl]piperazin-1-yl]-N-(2-methylpropyl)acetamide is CCN(CC)S(=O)(=O)c1ccc(N2CCN(CC(=O)NCC(C)C)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[4-[4-(diethylsulfamoyl)-2-nitrophenyl]piperazin-1-yl]-N-(2-methylpropyl)acetamide?
The InChIKey is ZWAWUJXNKBNWBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N5O5S/c1-5-24(6-2)31(29,30)17-7-8-18(19(13-17)25(27)28)23-11-9-22(10-12-23)15-20(26)21-14-16(3)4/h7-8,13,16H,5-6,9-12,14-15H2,1-4H3,(H,21,26).
What are the key properties of 2-[4-[4-(diethylsulfamoyl)-2-nitrophenyl]piperazin-1-yl]-N-(2-methylpropyl)acetamide?
2-[4-[4-(diethylsulfamoyl)-2-nitrophenyl]piperazin-1-yl]-N-(2-methylpropyl)acetamide has a molecular weight of 455.58 g/mol, XLogP of 1.52, 10 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-(2-methylpropyl)acetamide is sourced from PubChem (CID 35788800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).