1-(benzenesulfonyl)-4-(4-nitrophenyl)piperazine

C16H17N3O4S — CID 3113458

IUPAC1-(benzenesulfonyl)-4-(4-nitrophenyl)piperazine
SMILESO=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1
InChIInChI=1S/C16H17N3O4S/c20-19(21)15-8-6-14(7-9-15)17-10-12-18(13-11-17)24(22,23)16-4-2-1-3-5-16/h1-9H,10-13H2
InChIKeyPPFVANTUCBVZTB-UHFFFAOYSA-N
MW347.40 g/mol
LogP2.11
Rot. Bonds4

About 1-(benzenesulfonyl)-4-(4-nitrophenyl)piperazine

1-(benzenesulfonyl)-4-(4-nitrophenyl)piperazine (PubChem CID 3113458) has the molecular formula C16H17N3O4S and a molecular weight of 347.40 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-4-(4-nitrophenyl)piperazine.

Molecular Properties

Compound Name1-(benzenesulfonyl)-4-(4-nitrophenyl)piperazine
PubChem CID3113458
Molecular FormulaC16H17N3O4S
Molecular Weight347.40 g/mol
Exact Mass347.09
IUPAC Name1-(benzenesulfonyl)-4-(4-nitrophenyl)piperazine
SMILESO=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1
InChIInChI=1S/C16H17N3O4S/c20-19(21)15-8-6-14(7-9-15)17-10-12-18(13-11-17)24(22,23)16-4-2-1-3-5-16/h1-9H,10-13H2
InChIKeyPPFVANTUCBVZTB-UHFFFAOYSA-N
XLogP2.11
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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-(benzenesulfonyl)-4-(4-nitrophenyl)piperazine?
The IUPAC name of 1-(benzenesulfonyl)-4-(4-nitrophenyl)piperazine (CID 3113458) is 1-(benzenesulfonyl)-4-(4-nitrophenyl)piperazine.
What is the SMILES notation for 1-(benzenesulfonyl)-4-(4-nitrophenyl)piperazine?
The canonical SMILES for 1-(benzenesulfonyl)-4-(4-nitrophenyl)piperazine is O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1.
What is the InChIKey of 1-(benzenesulfonyl)-4-(4-nitrophenyl)piperazine?
The InChIKey is PPFVANTUCBVZTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4S/c20-19(21)15-8-6-14(7-9-15)17-10-12-18(13-11-17)24(22,23)16-4-2-1-3-5-16/h1-9H,10-13H2.
What are the key properties of 1-(benzenesulfonyl)-4-(4-nitrophenyl)piperazine?
1-(benzenesulfonyl)-4-(4-nitrophenyl)piperazine has a molecular weight of 347.40 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-4-(4-nitrophenyl)piperazine is sourced from PubChem (CID 3113458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).