N-(3-aminophenyl)-2-(4-methylsulfonylpiperazin-1-yl)acetamide

C13H20N4O3S — CID 62992900

IUPACN-(3-aminophenyl)-2-(4-methylsulfonylpiperazin-1-yl)acetamide
SMILESCS(=O)(=O)N1CCN(CC(=O)Nc2cccc(N)c2)CC1
InChIInChI=1S/C13H20N4O3S/c1-21(19,20)17-7-5-16(6-8-17)10-13(18)15-12-4-2-3-11(14)9-12/h2-4,9H,5-8,10,14H2,1H3,(H,15,18)
InChIKeyIXPRIUWHVABVJQ-UHFFFAOYSA-N
MW312.39 g/mol
LogP-0.22
Rot. Bonds4

About N-(3-aminophenyl)-2-(4-methylsulfonylpiperazin-1-yl)acetamide

N-(3-aminophenyl)-2-(4-methylsulfonylpiperazin-1-yl)acetamide (PubChem CID 62992900) has the molecular formula C13H20N4O3S and a molecular weight of 312.39 g/mol. Its IUPAC name is N-(3-aminophenyl)-2-(4-methylsulfonylpiperazin-1-yl)acetamide.

Molecular Properties

Compound NameN-(3-aminophenyl)-2-(4-methylsulfonylpiperazin-1-yl)acetamide
PubChem CID62992900
Molecular FormulaC13H20N4O3S
Molecular Weight312.39 g/mol
Exact Mass312.13
IUPAC NameN-(3-aminophenyl)-2-(4-methylsulfonylpiperazin-1-yl)acetamide
SMILESCS(=O)(=O)N1CCN(CC(=O)Nc2cccc(N)c2)CC1
InChIInChI=1S/C13H20N4O3S/c1-21(19,20)17-7-5-16(6-8-17)10-13(18)15-12-4-2-3-11(14)9-12/h2-4,9H,5-8,10,14H2,1H3,(H,15,18)
InChIKeyIXPRIUWHVABVJQ-UHFFFAOYSA-N
XLogP-0.22
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 5-0.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-(3-aminophenyl)-2-(4-propylpiperazin-1-yl)acetamide
CID 16781245
N-(3-aminophenyl)-2-[3-(dimethylamino)pyrrolidin-1-yl]acetamide
CID 63165957
N-(3-aminophenyl)-2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)acetamide
CID 79917172
N-(3-aminophenyl)-2-(3-ethylpiperidin-1-yl)acetamide
CID 43584123
N-(1-acetyl-2,3-dihydroindol-5-yl)-2-(4-methylsulfonylpiperazin-1-yl)acetamide
CID 25499636
2-(azocan-1-yl)-N-(3-methylsulfonylphenyl)acetamide
CID 8680067
2-[4-(diethylsulfamoyl)piperazin-1-yl]-N-(3-sulfamoylphenyl)acetamide
CID 43039531
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-N-(3-aminophenyl)acetamide
CID 82746898
N-(3-fluorophenyl)-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]acetamide
CID 4824691
2-[4-(benzenesulfonyl)piperazin-1-yl]-N-(3-ethylphenyl)acetamide
CID 9104917
N-(3-chlorophenyl)-2-[4-(diethylsulfamoyl)piperazin-1-yl]acetamide
CID 17426375
N-(3-acetamidophenyl)-2-(4-methylpiperazin-1-yl)acetamide
CID 45366461

Frequently Asked Questions

What is the IUPAC name of N-(3-aminophenyl)-2-(4-methylsulfonylpiperazin-1-yl)acetamide?
The IUPAC name of N-(3-aminophenyl)-2-(4-methylsulfonylpiperazin-1-yl)acetamide (CID 62992900) is N-(3-aminophenyl)-2-(4-methylsulfonylpiperazin-1-yl)acetamide.
What is the SMILES notation for N-(3-aminophenyl)-2-(4-methylsulfonylpiperazin-1-yl)acetamide?
The canonical SMILES for N-(3-aminophenyl)-2-(4-methylsulfonylpiperazin-1-yl)acetamide is CS(=O)(=O)N1CCN(CC(=O)Nc2cccc(N)c2)CC1.
What is the InChIKey of N-(3-aminophenyl)-2-(4-methylsulfonylpiperazin-1-yl)acetamide?
The InChIKey is IXPRIUWHVABVJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3S/c1-21(19,20)17-7-5-16(6-8-17)10-13(18)15-12-4-2-3-11(14)9-12/h2-4,9H,5-8,10,14H2,1H3,(H,15,18).
What are the key properties of N-(3-aminophenyl)-2-(4-methylsulfonylpiperazin-1-yl)acetamide?
N-(3-aminophenyl)-2-(4-methylsulfonylpiperazin-1-yl)acetamide has a molecular weight of 312.39 g/mol, XLogP of -0.22, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminophenyl)-2-(4-methylsulfonylpiperazin-1-yl)acetamide is sourced from PubChem (CID 62992900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).