1-methyl-4-(5-nitro-2-propan-2-ylphenyl)sulfonylpiperazine

C14H21N3O4S — CID 3138197

IUPAC1-methyl-4-(5-nitro-2-propan-2-ylphenyl)sulfonylpiperazine
SMILESCC(C)c1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(C)CC1
InChIInChI=1S/C14H21N3O4S/c1-11(2)13-5-4-12(17(18)19)10-14(13)22(20,21)16-8-6-15(3)7-9-16/h4-5,10-11H,6-9H2,1-3H3
InChIKeyHCJUIKKBCMEMSS-UHFFFAOYSA-N
MW327.41 g/mol
LogP1.65
Rot. Bonds4

About 1-methyl-4-(5-nitro-2-propan-2-ylphenyl)sulfonylpiperazine

1-methyl-4-(5-nitro-2-propan-2-ylphenyl)sulfonylpiperazine (PubChem CID 3138197) has the molecular formula C14H21N3O4S and a molecular weight of 327.41 g/mol. Its IUPAC name is 1-methyl-4-(5-nitro-2-propan-2-ylphenyl)sulfonylpiperazine.

Molecular Properties

Compound Name1-methyl-4-(5-nitro-2-propan-2-ylphenyl)sulfonylpiperazine
PubChem CID3138197
Molecular FormulaC14H21N3O4S
Molecular Weight327.41 g/mol
Exact Mass327.13
IUPAC Name1-methyl-4-(5-nitro-2-propan-2-ylphenyl)sulfonylpiperazine
SMILESCC(C)c1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(C)CC1
InChIInChI=1S/C14H21N3O4S/c1-11(2)13-5-4-12(17(18)19)10-14(13)22(20,21)16-8-6-15(3)7-9-16/h4-5,10-11H,6-9H2,1-3H3
InChIKeyHCJUIKKBCMEMSS-UHFFFAOYSA-N
XLogP1.65
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 51.65
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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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(5-nitro-2-propan-2-ylphenyl)sulfonylpiperazine?
The IUPAC name of 1-methyl-4-(5-nitro-2-propan-2-ylphenyl)sulfonylpiperazine (CID 3138197) is 1-methyl-4-(5-nitro-2-propan-2-ylphenyl)sulfonylpiperazine.
What is the SMILES notation for 1-methyl-4-(5-nitro-2-propan-2-ylphenyl)sulfonylpiperazine?
The canonical SMILES for 1-methyl-4-(5-nitro-2-propan-2-ylphenyl)sulfonylpiperazine is CC(C)c1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(C)CC1.
What is the InChIKey of 1-methyl-4-(5-nitro-2-propan-2-ylphenyl)sulfonylpiperazine?
The InChIKey is HCJUIKKBCMEMSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4S/c1-11(2)13-5-4-12(17(18)19)10-14(13)22(20,21)16-8-6-15(3)7-9-16/h4-5,10-11H,6-9H2,1-3H3.
What are the key properties of 1-methyl-4-(5-nitro-2-propan-2-ylphenyl)sulfonylpiperazine?
1-methyl-4-(5-nitro-2-propan-2-ylphenyl)sulfonylpiperazine has a molecular weight of 327.41 g/mol, XLogP of 1.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(5-nitro-2-propan-2-ylphenyl)sulfonylpiperazine is sourced from PubChem (CID 3138197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).