1-[(4-tert-butylphenyl)methyl]-4-[(2-nitrophenyl)methylsulfonyl]piperazine

C22H29N3O4S — CID 3765997

IUPAC1-[(4-tert-butylphenyl)methyl]-4-[(2-nitrophenyl)methylsulfonyl]piperazine
SMILESCC(C)(C)c1ccc(CN2CCN(S(=O)(=O)Cc3ccccc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C22H29N3O4S/c1-22(2,3)20-10-8-18(9-11-20)16-23-12-14-24(15-13-23)30(28,29)17-19-6-4-5-7-21(19)25(26)27/h4-11H,12-17H2,1-3H3
InChIKeyALZWHRZLQYTSQD-UHFFFAOYSA-N
MW431.56 g/mol
LogP3.54
Rot. Bonds6

About 1-[(4-tert-butylphenyl)methyl]-4-[(2-nitrophenyl)methylsulfonyl]piperazine

1-[(4-tert-butylphenyl)methyl]-4-[(2-nitrophenyl)methylsulfonyl]piperazine (PubChem CID 3765997) has the molecular formula C22H29N3O4S and a molecular weight of 431.56 g/mol. Its IUPAC name is 1-[(4-tert-butylphenyl)methyl]-4-[(2-nitrophenyl)methylsulfonyl]piperazine.

Molecular Properties

Compound Name1-[(4-tert-butylphenyl)methyl]-4-[(2-nitrophenyl)methylsulfonyl]piperazine
PubChem CID3765997
Molecular FormulaC22H29N3O4S
Molecular Weight431.56 g/mol
Exact Mass431.19
IUPAC Name1-[(4-tert-butylphenyl)methyl]-4-[(2-nitrophenyl)methylsulfonyl]piperazine
SMILESCC(C)(C)c1ccc(CN2CCN(S(=O)(=O)Cc3ccccc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C22H29N3O4S/c1-22(2,3)20-10-8-18(9-11-20)16-23-12-14-24(15-13-23)30(28,29)17-19-6-4-5-7-21(19)25(26)27/h4-11H,12-17H2,1-3H3
InChIKeyALZWHRZLQYTSQD-UHFFFAOYSA-N
XLogP3.54
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 53.54
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-tert-butylphenyl)methyl]-4-[(2-nitrophenyl)methylsulfonyl]piperazine?
The IUPAC name of 1-[(4-tert-butylphenyl)methyl]-4-[(2-nitrophenyl)methylsulfonyl]piperazine (CID 3765997) is 1-[(4-tert-butylphenyl)methyl]-4-[(2-nitrophenyl)methylsulfonyl]piperazine.
What is the SMILES notation for 1-[(4-tert-butylphenyl)methyl]-4-[(2-nitrophenyl)methylsulfonyl]piperazine?
The canonical SMILES for 1-[(4-tert-butylphenyl)methyl]-4-[(2-nitrophenyl)methylsulfonyl]piperazine is CC(C)(C)c1ccc(CN2CCN(S(=O)(=O)Cc3ccccc3[N+](=O)[O-])CC2)cc1.
What is the InChIKey of 1-[(4-tert-butylphenyl)methyl]-4-[(2-nitrophenyl)methylsulfonyl]piperazine?
The InChIKey is ALZWHRZLQYTSQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4S/c1-22(2,3)20-10-8-18(9-11-20)16-23-12-14-24(15-13-23)30(28,29)17-19-6-4-5-7-21(19)25(26)27/h4-11H,12-17H2,1-3H3.
What are the key properties of 1-[(4-tert-butylphenyl)methyl]-4-[(2-nitrophenyl)methylsulfonyl]piperazine?
1-[(4-tert-butylphenyl)methyl]-4-[(2-nitrophenyl)methylsulfonyl]piperazine has a molecular weight of 431.56 g/mol, XLogP of 3.54, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-tert-butylphenyl)methyl]-4-[(2-nitrophenyl)methylsulfonyl]piperazine is sourced from PubChem (CID 3765997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).