1-(3,4-dimethylphenyl)sulfonyl-4-[2-(4-nitrophenyl)ethyl]piperazine

C20H25N3O4S — CID 52673804

IUPAC1-(3,4-dimethylphenyl)sulfonyl-4-[2-(4-nitrophenyl)ethyl]piperazine
SMILESCc1ccc(S(=O)(=O)N2CCN(CCc3ccc([N+](=O)[O-])cc3)CC2)cc1C
InChIInChI=1S/C20H25N3O4S/c1-16-3-8-20(15-17(16)2)28(26,27)22-13-11-21(12-14-22)10-9-18-4-6-19(7-5-18)23(24)25/h3-8,15H,9-14H2,1-2H3
InChIKeyXGBWFKCBMKLEPK-UHFFFAOYSA-N
MW403.50 g/mol
LogP2.76
Rot. Bonds6

About 1-(3,4-dimethylphenyl)sulfonyl-4-[2-(4-nitrophenyl)ethyl]piperazine

1-(3,4-dimethylphenyl)sulfonyl-4-[2-(4-nitrophenyl)ethyl]piperazine (PubChem CID 52673804) has the molecular formula C20H25N3O4S and a molecular weight of 403.50 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)sulfonyl-4-[2-(4-nitrophenyl)ethyl]piperazine.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)sulfonyl-4-[2-(4-nitrophenyl)ethyl]piperazine
PubChem CID52673804
Molecular FormulaC20H25N3O4S
Molecular Weight403.50 g/mol
Exact Mass403.16
IUPAC Name1-(3,4-dimethylphenyl)sulfonyl-4-[2-(4-nitrophenyl)ethyl]piperazine
SMILESCc1ccc(S(=O)(=O)N2CCN(CCc3ccc([N+](=O)[O-])cc3)CC2)cc1C
InChIInChI=1S/C20H25N3O4S/c1-16-3-8-20(15-17(16)2)28(26,27)22-13-11-21(12-14-22)10-9-18-4-6-19(7-5-18)23(24)25/h3-8,15H,9-14H2,1-2H3
InChIKeyXGBWFKCBMKLEPK-UHFFFAOYSA-N
XLogP2.76
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

1-(3,4-dimethylphenyl)sulfonyl-4-(2-methyl-5-nitrophenyl)sulfonylpiperazine
CID 46556421
2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(4-nitrophenyl)acetamide
CID 3929421
2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]acetonitrile
CID 28705350
1-[2-(4-nitrophenyl)ethyl]pyrrolidine
CID 10536901
2-[2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethyl]-5-methyl-1,3,4-oxadiazole
CID 110395798
1-[2-(4-bromophenyl)ethyl]-4-[2-(4-nitrophenyl)ethyl]piperazine
CID 67513412
1-[2-(4-fluorophenyl)ethyl]-4-(4-methylphenyl)sulfonylpiperazine
CID 110290651
1-(2,5-dimethylphenyl)sulfonyl-4-(4-nitrophenyl)sulfonylpiperazine
CID 17301230
1-[(4-tert-butylphenyl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine
CID 17349688
1-(4-fluoro-3-methylphenyl)sulfonyl-4-(4-nitrophenyl)piperazine
CID 112501974
1-(4-methoxy-3,5-dimethylphenyl)sulfonyl-4-(2-phenylethyl)piperazine
CID 112823091
1-(3,4-dimethylphenyl)sulfonyl-4-[2-(4-methylphenoxy)ethyl]piperazine
CID 110409854

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)sulfonyl-4-[2-(4-nitrophenyl)ethyl]piperazine?
The IUPAC name of 1-(3,4-dimethylphenyl)sulfonyl-4-[2-(4-nitrophenyl)ethyl]piperazine (CID 52673804) is 1-(3,4-dimethylphenyl)sulfonyl-4-[2-(4-nitrophenyl)ethyl]piperazine.
What is the SMILES notation for 1-(3,4-dimethylphenyl)sulfonyl-4-[2-(4-nitrophenyl)ethyl]piperazine?
The canonical SMILES for 1-(3,4-dimethylphenyl)sulfonyl-4-[2-(4-nitrophenyl)ethyl]piperazine is Cc1ccc(S(=O)(=O)N2CCN(CCc3ccc([N+](=O)[O-])cc3)CC2)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)sulfonyl-4-[2-(4-nitrophenyl)ethyl]piperazine?
The InChIKey is XGBWFKCBMKLEPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4S/c1-16-3-8-20(15-17(16)2)28(26,27)22-13-11-21(12-14-22)10-9-18-4-6-19(7-5-18)23(24)25/h3-8,15H,9-14H2,1-2H3.
What are the key properties of 1-(3,4-dimethylphenyl)sulfonyl-4-[2-(4-nitrophenyl)ethyl]piperazine?
1-(3,4-dimethylphenyl)sulfonyl-4-[2-(4-nitrophenyl)ethyl]piperazine has a molecular weight of 403.50 g/mol, XLogP of 2.76, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)sulfonyl-4-[2-(4-nitrophenyl)ethyl]piperazine is sourced from PubChem (CID 52673804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).