1-[(4-nitrophenyl)methyl]-4-propylsulfonylpiperazine

C14H21N3O4S — CID 770702

IUPAC1-[(4-nitrophenyl)methyl]-4-propylsulfonylpiperazine
SMILESCCCS(=O)(=O)N1CCN(Cc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C14H21N3O4S/c1-2-11-22(20,21)16-9-7-15(8-10-16)12-13-3-5-14(6-4-13)17(18)19/h3-6H,2,7-12H2,1H3
InChIKeyUWWULTFASUQHHK-UHFFFAOYSA-N
MW327.41 g/mol
LogP1.45
Rot. Bonds6

About 1-[(4-nitrophenyl)methyl]-4-propylsulfonylpiperazine

1-[(4-nitrophenyl)methyl]-4-propylsulfonylpiperazine (PubChem CID 770702) has the molecular formula C14H21N3O4S and a molecular weight of 327.41 g/mol. Its IUPAC name is 1-[(4-nitrophenyl)methyl]-4-propylsulfonylpiperazine.

Molecular Properties

Compound Name1-[(4-nitrophenyl)methyl]-4-propylsulfonylpiperazine
PubChem CID770702
Molecular FormulaC14H21N3O4S
Molecular Weight327.41 g/mol
Exact Mass327.13
IUPAC Name1-[(4-nitrophenyl)methyl]-4-propylsulfonylpiperazine
SMILESCCCS(=O)(=O)N1CCN(Cc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C14H21N3O4S/c1-2-11-22(20,21)16-9-7-15(8-10-16)12-13-3-5-14(6-4-13)17(18)19/h3-6H,2,7-12H2,1H3
InChIKeyUWWULTFASUQHHK-UHFFFAOYSA-N
XLogP1.45
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 51.45
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-[(4-nitrophenyl)methyl]-4-propylsulfonylpiperazine?
The IUPAC name of 1-[(4-nitrophenyl)methyl]-4-propylsulfonylpiperazine (CID 770702) is 1-[(4-nitrophenyl)methyl]-4-propylsulfonylpiperazine.
What is the SMILES notation for 1-[(4-nitrophenyl)methyl]-4-propylsulfonylpiperazine?
The canonical SMILES for 1-[(4-nitrophenyl)methyl]-4-propylsulfonylpiperazine is CCCS(=O)(=O)N1CCN(Cc2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 1-[(4-nitrophenyl)methyl]-4-propylsulfonylpiperazine?
The InChIKey is UWWULTFASUQHHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4S/c1-2-11-22(20,21)16-9-7-15(8-10-16)12-13-3-5-14(6-4-13)17(18)19/h3-6H,2,7-12H2,1H3.
What are the key properties of 1-[(4-nitrophenyl)methyl]-4-propylsulfonylpiperazine?
1-[(4-nitrophenyl)methyl]-4-propylsulfonylpiperazine has a molecular weight of 327.41 g/mol, XLogP of 1.45, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-nitrophenyl)methyl]-4-propylsulfonylpiperazine is sourced from PubChem (CID 770702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).