1-[(4-nitrophenyl)methyl]-4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-ium

C20H26N3O4S+ — CID 8748116

IUPAC1-[(4-nitrophenyl)methyl]-4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-ium
SMILESCc1cc(C)c(S(=O)(=O)N2CC[NH+](Cc3ccc([N+](=O)[O-])cc3)CC2)c(C)c1
InChIInChI=1S/C20H25N3O4S/c1-15-12-16(2)20(17(3)13-15)28(26,27)22-10-8-21(9-11-22)14-18-4-6-19(7-5-18)23(24)25/h4-7,12-13H,8-11,14H2,1-3H3/p+1
InChIKeyRAAKXLQUDQKOAX-UHFFFAOYSA-O
MW404.51 g/mol
LogP1.61
Rot. Bonds5

About 1-[(4-nitrophenyl)methyl]-4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-ium

1-[(4-nitrophenyl)methyl]-4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-ium (PubChem CID 8748116) has the molecular formula C20H26N3O4S+ and a molecular weight of 404.51 g/mol. Its IUPAC name is 1-[(4-nitrophenyl)methyl]-4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-ium.

Molecular Properties

Compound Name1-[(4-nitrophenyl)methyl]-4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-ium
PubChem CID8748116
Molecular FormulaC20H26N3O4S+
Molecular Weight404.51 g/mol
Exact Mass404.16
IUPAC Name1-[(4-nitrophenyl)methyl]-4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-ium
SMILESCc1cc(C)c(S(=O)(=O)N2CC[NH+](Cc3ccc([N+](=O)[O-])cc3)CC2)c(C)c1
InChIInChI=1S/C20H25N3O4S/c1-15-12-16(2)20(17(3)13-15)28(26,27)22-10-8-21(9-11-22)14-18-4-6-19(7-5-18)23(24)25/h4-7,12-13H,8-11,14H2,1-3H3/p+1
InChIKeyRAAKXLQUDQKOAX-UHFFFAOYSA-O
XLogP1.61
TPSA84.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 1-[(4-nitrophenyl)methyl]-4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-ium?
The IUPAC name of 1-[(4-nitrophenyl)methyl]-4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-ium (CID 8748116) is 1-[(4-nitrophenyl)methyl]-4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-ium.
What is the SMILES notation for 1-[(4-nitrophenyl)methyl]-4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-ium?
The canonical SMILES for 1-[(4-nitrophenyl)methyl]-4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-ium is Cc1cc(C)c(S(=O)(=O)N2CC[NH+](Cc3ccc([N+](=O)[O-])cc3)CC2)c(C)c1.
What is the InChIKey of 1-[(4-nitrophenyl)methyl]-4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-ium?
The InChIKey is RAAKXLQUDQKOAX-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H25N3O4S/c1-15-12-16(2)20(17(3)13-15)28(26,27)22-10-8-21(9-11-22)14-18-4-6-19(7-5-18)23(24)25/h4-7,12-13H,8-11,14H2,1-3H3/p+1.
What are the key properties of 1-[(4-nitrophenyl)methyl]-4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-ium?
1-[(4-nitrophenyl)methyl]-4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-ium has a molecular weight of 404.51 g/mol, XLogP of 1.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-nitrophenyl)methyl]-4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-ium is sourced from PubChem (CID 8748116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).