4-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-3-nitrobenzamide

C20H24N4O5S — CID 34684487

IUPAC4-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-3-nitrobenzamide
SMILESCc1ccc(C)c(S(=O)(=O)N2CCN(Cc3ccc(C(N)=O)cc3[N+](=O)[O-])CC2)c1
InChIInChI=1S/C20H24N4O5S/c1-14-3-4-15(2)19(11-14)30(28,29)23-9-7-22(8-10-23)13-17-6-5-16(20(21)25)12-18(17)24(26)27/h3-6,11-12H,7-10,13H2,1-2H3,(H2,21,25)
InChIKeyGSRVZEHVKBBRGF-UHFFFAOYSA-N
MW432.50 g/mol
LogP1.82
Rot. Bonds6

About 4-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-3-nitrobenzamide

4-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-3-nitrobenzamide (PubChem CID 34684487) has the molecular formula C20H24N4O5S and a molecular weight of 432.50 g/mol. Its IUPAC name is 4-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-3-nitrobenzamide
PubChem CID34684487
Molecular FormulaC20H24N4O5S
Molecular Weight432.50 g/mol
Exact Mass432.15
IUPAC Name4-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-3-nitrobenzamide
SMILESCc1ccc(C)c(S(=O)(=O)N2CCN(Cc3ccc(C(N)=O)cc3[N+](=O)[O-])CC2)c1
InChIInChI=1S/C20H24N4O5S/c1-14-3-4-15(2)19(11-14)30(28,29)23-9-7-22(8-10-23)13-17-6-5-16(20(21)25)12-18(17)24(26)27/h3-6,11-12H,7-10,13H2,1-2H3,(H2,21,25)
InChIKeyGSRVZEHVKBBRGF-UHFFFAOYSA-N
XLogP1.82
TPSA126.85 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 ≤ 51.82
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

3-nitro-4-[(4-pyridin-3-ylsulfonylpiperazin-1-yl)methyl]benzamide
CID 37068508
4-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-nitrobenzamide
CID 34700377
4-[[4-(methylaminomethyl)piperidin-1-yl]methyl]-3-nitrobenzamide;hydrochloride
CID 119922282
1-(2,5-dimethylphenyl)sulfonyl-4-[(2-methoxy-5-methylphenyl)methyl]piperazine
CID 9037096
4-[[4-(2,4-dichlorobenzoyl)piperazin-1-yl]methyl]-3-nitrobenzamide
CID 37447538
1-(2,5-dimethylphenyl)sulfonyl-4-(4-nitrophenyl)sulfonylpiperazine
CID 17301230
2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(2-methyl-5-nitrophenyl)acetamide
CID 2655724
1-benzyl-4-(4-methyl-2-nitrophenyl)sulfonylpiperazine
CID 162385737
4-[(4-methylpiperazin-1-yl)methyl]-3-nitrobenzoic acid;dihydrochloride
CID 68980738
methyl 3-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]furan-2-carboxylate
CID 34684534
1-(2,5-dimethylphenyl)sulfonyl-4-(2-methylsulfonylethyl)piperazine
CID 95753287
4-ethyl-3-nitrobenzamide
CID 57169483

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-3-nitrobenzamide?
The IUPAC name of 4-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-3-nitrobenzamide (CID 34684487) is 4-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-3-nitrobenzamide.
What is the SMILES notation for 4-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-3-nitrobenzamide?
The canonical SMILES for 4-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-3-nitrobenzamide is Cc1ccc(C)c(S(=O)(=O)N2CCN(Cc3ccc(C(N)=O)cc3[N+](=O)[O-])CC2)c1.
What is the InChIKey of 4-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-3-nitrobenzamide?
The InChIKey is GSRVZEHVKBBRGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O5S/c1-14-3-4-15(2)19(11-14)30(28,29)23-9-7-22(8-10-23)13-17-6-5-16(20(21)25)12-18(17)24(26)27/h3-6,11-12H,7-10,13H2,1-2H3,(H2,21,25).
What are the key properties of 4-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-3-nitrobenzamide?
4-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-3-nitrobenzamide has a molecular weight of 432.50 g/mol, XLogP of 1.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-3-nitrobenzamide is sourced from PubChem (CID 34684487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).