2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(2-methyl-5-nitrophenyl)acetamide

C21H26N4O5S — CID 2655724

IUPAC2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(2-methyl-5-nitrophenyl)acetamide
SMILESCc1ccc(C)c(S(=O)(=O)N2CCN(CC(=O)Nc3cc([N+](=O)[O-])ccc3C)CC2)c1
InChIInChI=1S/C21H26N4O5S/c1-15-4-5-17(3)20(12-15)31(29,30)24-10-8-23(9-11-24)14-21(26)22-19-13-18(25(27)28)7-6-16(19)2/h4-7,12-13H,8-11,14H2,1-3H3,(H,22,26)
InChIKeyQILIFCMEURPRNL-UHFFFAOYSA-N
MW446.53 g/mol
LogP2.47
Rot. Bonds6

About 2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(2-methyl-5-nitrophenyl)acetamide

2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(2-methyl-5-nitrophenyl)acetamide (PubChem CID 2655724) has the molecular formula C21H26N4O5S and a molecular weight of 446.53 g/mol. Its IUPAC name is 2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(2-methyl-5-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(2-methyl-5-nitrophenyl)acetamide
PubChem CID2655724
Molecular FormulaC21H26N4O5S
Molecular Weight446.53 g/mol
Exact Mass446.16
IUPAC Name2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(2-methyl-5-nitrophenyl)acetamide
SMILESCc1ccc(C)c(S(=O)(=O)N2CCN(CC(=O)Nc3cc([N+](=O)[O-])ccc3C)CC2)c1
InChIInChI=1S/C21H26N4O5S/c1-15-4-5-17(3)20(12-15)31(29,30)24-10-8-23(9-11-24)14-21(26)22-19-13-18(25(27)28)7-6-16(19)2/h4-7,12-13H,8-11,14H2,1-3H3,(H,22,26)
InChIKeyQILIFCMEURPRNL-UHFFFAOYSA-N
XLogP2.47
TPSA112.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 52.47
H-Bond Donors ≤ 51
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

2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N-(2-methyl-5-nitrophenyl)acetamide
CID 2655662
2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-methylacetamide
CID 36849344
2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(2,3,4-trifluorophenyl)acetamide
CID 2088389
N-(5-chloro-2-methylphenyl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]acetamide
CID 2655862
N-(2,5-dimethylphenyl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]acetamide
CID 8747504
1-(2,5-dimethylphenyl)sulfonyl-4-(4-nitrophenyl)sulfonylpiperazine
CID 17301230
2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(2-ethyl-6-methylphenyl)acetamide
CID 2655732
(2R)-N-(2-chloro-5-nitrophenyl)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
CID 2512145
4-methyl-N-(2-methyl-5-nitrophenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 8991630
2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(2-methyl-5-nitrophenyl)acetamide
CID 8582945
2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(4-methoxyphenyl)acetamide
CID 2655698
2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(4-nitrophenyl)acetamide
CID 3929421

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(2-methyl-5-nitrophenyl)acetamide?
The IUPAC name of 2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(2-methyl-5-nitrophenyl)acetamide (CID 2655724) is 2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(2-methyl-5-nitrophenyl)acetamide.
What is the SMILES notation for 2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(2-methyl-5-nitrophenyl)acetamide?
The canonical SMILES for 2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(2-methyl-5-nitrophenyl)acetamide is Cc1ccc(C)c(S(=O)(=O)N2CCN(CC(=O)Nc3cc([N+](=O)[O-])ccc3C)CC2)c1.
What is the InChIKey of 2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(2-methyl-5-nitrophenyl)acetamide?
The InChIKey is QILIFCMEURPRNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O5S/c1-15-4-5-17(3)20(12-15)31(29,30)24-10-8-23(9-11-24)14-21(26)22-19-13-18(25(27)28)7-6-16(19)2/h4-7,12-13H,8-11,14H2,1-3H3,(H,22,26).
What are the key properties of 2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(2-methyl-5-nitrophenyl)acetamide?
2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(2-methyl-5-nitrophenyl)acetamide has a molecular weight of 446.53 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(2-methyl-5-nitrophenyl)acetamide is sourced from PubChem (CID 2655724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).