1-(benzenesulfonyl)-4-(2-chloro-4-nitrophenyl)piperazine

C16H16ClN3O4S — CID 2854812

IUPAC1-(benzenesulfonyl)-4-(2-chloro-4-nitrophenyl)piperazine
SMILESO=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccccc3)CC2)c(Cl)c1
InChIInChI=1S/C16H16ClN3O4S/c17-15-12-13(20(21)22)6-7-16(15)18-8-10-19(11-9-18)25(23,24)14-4-2-1-3-5-14/h1-7,12H,8-11H2
InChIKeyRPUGIHOVUDERLG-UHFFFAOYSA-N
MW381.84 g/mol
LogP2.76
Rot. Bonds4

About 1-(benzenesulfonyl)-4-(2-chloro-4-nitrophenyl)piperazine

1-(benzenesulfonyl)-4-(2-chloro-4-nitrophenyl)piperazine (PubChem CID 2854812) has the molecular formula C16H16ClN3O4S and a molecular weight of 381.84 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-4-(2-chloro-4-nitrophenyl)piperazine.

Molecular Properties

Compound Name1-(benzenesulfonyl)-4-(2-chloro-4-nitrophenyl)piperazine
PubChem CID2854812
Molecular FormulaC16H16ClN3O4S
Molecular Weight381.84 g/mol
Exact Mass381.06
IUPAC Name1-(benzenesulfonyl)-4-(2-chloro-4-nitrophenyl)piperazine
SMILESO=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccccc3)CC2)c(Cl)c1
InChIInChI=1S/C16H16ClN3O4S/c17-15-12-13(20(21)22)6-7-16(15)18-8-10-19(11-9-18)25(23,24)14-4-2-1-3-5-14/h1-7,12H,8-11H2
InChIKeyRPUGIHOVUDERLG-UHFFFAOYSA-N
XLogP2.76
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.84
LogP ≤ 52.76
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-(2-chloro-4-nitrophenyl)piperazine?
The IUPAC name of 1-(benzenesulfonyl)-4-(2-chloro-4-nitrophenyl)piperazine (CID 2854812) is 1-(benzenesulfonyl)-4-(2-chloro-4-nitrophenyl)piperazine.
What is the SMILES notation for 1-(benzenesulfonyl)-4-(2-chloro-4-nitrophenyl)piperazine?
The canonical SMILES for 1-(benzenesulfonyl)-4-(2-chloro-4-nitrophenyl)piperazine is O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccccc3)CC2)c(Cl)c1.
What is the InChIKey of 1-(benzenesulfonyl)-4-(2-chloro-4-nitrophenyl)piperazine?
The InChIKey is RPUGIHOVUDERLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O4S/c17-15-12-13(20(21)22)6-7-16(15)18-8-10-19(11-9-18)25(23,24)14-4-2-1-3-5-14/h1-7,12H,8-11H2.
What are the key properties of 1-(benzenesulfonyl)-4-(2-chloro-4-nitrophenyl)piperazine?
1-(benzenesulfonyl)-4-(2-chloro-4-nitrophenyl)piperazine has a molecular weight of 381.84 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-4-(2-chloro-4-nitrophenyl)piperazine is sourced from PubChem (CID 2854812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).