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

C20H24N4O5S — CID 3929421

IUPAC2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(4-nitrophenyl)acetamide
SMILESCc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3ccc([N+](=O)[O-])cc3)CC2)cc1C
InChIInChI=1S/C20H24N4O5S/c1-15-3-8-19(13-16(15)2)30(28,29)23-11-9-22(10-12-23)14-20(25)21-17-4-6-18(7-5-17)24(26)27/h3-8,13H,9-12,14H2,1-2H3,(H,21,25)
InChIKeyDSWKQZNNGCMNHP-UHFFFAOYSA-N
MW432.50 g/mol
LogP2.16
Rot. Bonds6

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

2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(4-nitrophenyl)acetamide (PubChem CID 3929421) has the molecular formula C20H24N4O5S and a molecular weight of 432.50 g/mol. Its IUPAC name is 2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(4-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(4-nitrophenyl)acetamide
PubChem CID3929421
Molecular FormulaC20H24N4O5S
Molecular Weight432.50 g/mol
Exact Mass432.15
IUPAC Name2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(4-nitrophenyl)acetamide
SMILESCc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3ccc([N+](=O)[O-])cc3)CC2)cc1C
InChIInChI=1S/C20H24N4O5S/c1-15-3-8-19(13-16(15)2)30(28,29)23-11-9-22(10-12-23)14-20(25)21-17-4-6-18(7-5-17)24(26)27/h3-8,13H,9-12,14H2,1-2H3,(H,21,25)
InChIKeyDSWKQZNNGCMNHP-UHFFFAOYSA-N
XLogP2.16
TPSA112.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 52.16
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-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-N-(4-nitrophenyl)acetamide
CID 29156941
N-(4-fluorophenyl)-2-[4-(4-methyl-3-nitrophenyl)sulfonylpiperazin-1-yl]acetamide
CID 18192065
2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(4-phenoxyphenyl)acetamide
CID 71903893
2-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-N-(3,4-dimethylphenyl)acetamide
CID 17390954
2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N-(2-methyl-5-nitrophenyl)acetamide
CID 2655662
4-[[2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]acetyl]amino]benzamide
CID 15995999
2-[4-(1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonylpiperazin-1-yl]-N-(3,4-dimethylphenyl)acetamide
CID 19259576
1-(3,4-dimethylphenyl)sulfonyl-4-[2-(4-nitrophenyl)ethyl]piperazine
CID 52673804
N-[(2R)-butan-2-yl]-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 8758170
2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(2-methyl-5-nitrophenyl)acetamide
CID 2655724
N-(3-fluoro-4-methylphenyl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]acetamide
CID 5190053
N-(4-bromophenyl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 2655466

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(4-nitrophenyl)acetamide?
The IUPAC name of 2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(4-nitrophenyl)acetamide (CID 3929421) is 2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(4-nitrophenyl)acetamide.
What is the SMILES notation for 2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(4-nitrophenyl)acetamide?
The canonical SMILES for 2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(4-nitrophenyl)acetamide is Cc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3ccc([N+](=O)[O-])cc3)CC2)cc1C.
What is the InChIKey of 2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(4-nitrophenyl)acetamide?
The InChIKey is DSWKQZNNGCMNHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O5S/c1-15-3-8-19(13-16(15)2)30(28,29)23-11-9-22(10-12-23)14-20(25)21-17-4-6-18(7-5-17)24(26)27/h3-8,13H,9-12,14H2,1-2H3,(H,21,25).
What are the key properties of 2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(4-nitrophenyl)acetamide?
2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(4-nitrophenyl)acetamide has a molecular weight of 432.50 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(4-nitrophenyl)acetamide is sourced from PubChem (CID 3929421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).