N,N-diethyl-2-[4-(4-methyl-3-nitrophenyl)sulfonylpiperazin-1-yl]acetamide

C17H26N4O5S — CID 24525780

IUPACN,N-diethyl-2-[4-(4-methyl-3-nitrophenyl)sulfonylpiperazin-1-yl]acetamide
SMILESCCN(CC)C(=O)CN1CCN(S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C17H26N4O5S/c1-4-19(5-2)17(22)13-18-8-10-20(11-9-18)27(25,26)15-7-6-14(3)16(12-15)21(23)24/h6-7,12H,4-5,8-11,13H2,1-3H3
InChIKeyQWPLOIPHYDPUEJ-UHFFFAOYSA-N
MW398.49 g/mol
LogP1.08
Rot. Bonds7

About N,N-diethyl-2-[4-(4-methyl-3-nitrophenyl)sulfonylpiperazin-1-yl]acetamide

N,N-diethyl-2-[4-(4-methyl-3-nitrophenyl)sulfonylpiperazin-1-yl]acetamide (PubChem CID 24525780) has the molecular formula C17H26N4O5S and a molecular weight of 398.49 g/mol. Its IUPAC name is N,N-diethyl-2-[4-(4-methyl-3-nitrophenyl)sulfonylpiperazin-1-yl]acetamide.

Molecular Properties

Compound NameN,N-diethyl-2-[4-(4-methyl-3-nitrophenyl)sulfonylpiperazin-1-yl]acetamide
PubChem CID24525780
Molecular FormulaC17H26N4O5S
Molecular Weight398.49 g/mol
Exact Mass398.16
IUPAC NameN,N-diethyl-2-[4-(4-methyl-3-nitrophenyl)sulfonylpiperazin-1-yl]acetamide
SMILESCCN(CC)C(=O)CN1CCN(S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C17H26N4O5S/c1-4-19(5-2)17(22)13-18-8-10-20(11-9-18)27(25,26)15-7-6-14(3)16(12-15)21(23)24/h6-7,12H,4-5,8-11,13H2,1-3H3
InChIKeyQWPLOIPHYDPUEJ-UHFFFAOYSA-N
XLogP1.08
TPSA104.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 51.08
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'}

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Related Compounds

N,N-diethyl-2-[4-(2-nitrophenyl)sulfonyl-1,4-diazepan-1-yl]acetamide
CID 55627639
2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N,N-diethylacetamide
CID 78787610
N-(4-fluorophenyl)-2-[4-(4-methyl-3-nitrophenyl)sulfonylpiperazin-1-yl]acetamide
CID 18192065
1-(4-methyl-3-nitrophenyl)sulfonyl-4-[(3-methylphenyl)methyl]piperazine
CID 9302099
N,N-diethyl-2-(N-methyl-2-nitro-4-piperidin-1-ylsulfonylanilino)acetamide
CID 9107911
1-(4-fluorophenyl)sulfonyl-4-(4-methyl-3-nitrophenyl)sulfonyl-1,4-diazepane
CID 26544783
ethyl 3-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitrophenyl]-2-oxopropanoate;4-methyl-1-(4-methyl-3-nitrophenyl)sulfonylpiperidine
CID 158733620
2-[4-[(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)sulfonyl]piperazin-1-yl]-N,N-diethylacetamide
CID 55508351
2-[4-(2,5-dichloro-3,6-dimethylphenyl)sulfonylpiperazin-1-yl]-N,N-diethylacetamide
CID 24525778
N,N-diethyl-2-[4-(8-methylquinolin-5-yl)sulfonylpiperazin-1-yl]acetamide
CID 55544877
N,N-diethyl-2-[4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonyl]-1,4-diazepan-1-yl]acetamide
CID 55627840
1-(3,4-dimethyl-5-nitrophenyl)sulfonyl-4-ethylpiperazine
CID 39845926

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[4-(4-methyl-3-nitrophenyl)sulfonylpiperazin-1-yl]acetamide?
The IUPAC name of N,N-diethyl-2-[4-(4-methyl-3-nitrophenyl)sulfonylpiperazin-1-yl]acetamide (CID 24525780) is N,N-diethyl-2-[4-(4-methyl-3-nitrophenyl)sulfonylpiperazin-1-yl]acetamide.
What is the SMILES notation for N,N-diethyl-2-[4-(4-methyl-3-nitrophenyl)sulfonylpiperazin-1-yl]acetamide?
The canonical SMILES for N,N-diethyl-2-[4-(4-methyl-3-nitrophenyl)sulfonylpiperazin-1-yl]acetamide is CCN(CC)C(=O)CN1CCN(S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)CC1.
What is the InChIKey of N,N-diethyl-2-[4-(4-methyl-3-nitrophenyl)sulfonylpiperazin-1-yl]acetamide?
The InChIKey is QWPLOIPHYDPUEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O5S/c1-4-19(5-2)17(22)13-18-8-10-20(11-9-18)27(25,26)15-7-6-14(3)16(12-15)21(23)24/h6-7,12H,4-5,8-11,13H2,1-3H3.
What are the key properties of N,N-diethyl-2-[4-(4-methyl-3-nitrophenyl)sulfonylpiperazin-1-yl]acetamide?
N,N-diethyl-2-[4-(4-methyl-3-nitrophenyl)sulfonylpiperazin-1-yl]acetamide has a molecular weight of 398.49 g/mol, XLogP of 1.08, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[4-(4-methyl-3-nitrophenyl)sulfonylpiperazin-1-yl]acetamide is sourced from PubChem (CID 24525780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).