1-(3-chlorophenyl)-4-(4-nitrophenyl)sulfonylpiperazine

C16H16ClN3O4S — CID 1019725

IUPAC1-(3-chlorophenyl)-4-(4-nitrophenyl)sulfonylpiperazine
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1
InChIInChI=1S/C16H16ClN3O4S/c17-13-2-1-3-15(12-13)18-8-10-19(11-9-18)25(23,24)16-6-4-14(5-7-16)20(21)22/h1-7,12H,8-11H2
InChIKeyXPJMWZGQPYKFAE-UHFFFAOYSA-N
MW381.84 g/mol
LogP2.76
Rot. Bonds4

About 1-(3-chlorophenyl)-4-(4-nitrophenyl)sulfonylpiperazine

1-(3-chlorophenyl)-4-(4-nitrophenyl)sulfonylpiperazine (PubChem CID 1019725) has the molecular formula C16H16ClN3O4S and a molecular weight of 381.84 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-4-(4-nitrophenyl)sulfonylpiperazine.

Molecular Properties

Compound Name1-(3-chlorophenyl)-4-(4-nitrophenyl)sulfonylpiperazine
PubChem CID1019725
Molecular FormulaC16H16ClN3O4S
Molecular Weight381.84 g/mol
Exact Mass381.06
IUPAC Name1-(3-chlorophenyl)-4-(4-nitrophenyl)sulfonylpiperazine
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1
InChIInChI=1S/C16H16ClN3O4S/c17-13-2-1-3-15(12-13)18-8-10-19(11-9-18)25(23,24)16-6-4-14(5-7-16)20(21)22/h1-7,12H,8-11H2
InChIKeyXPJMWZGQPYKFAE-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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

RN1747
CID 5068295
1-(3-Chlorophenyl)-4-(phenylsulfonyl)piperazine
CID 710994
Piperazine, 1-(3-chlorophenyl)-4-[(4-chlorophenyl)sulfonyl]-
CID 985376
1-(Benzenesulfonyl)-4-(4-nitrophenyl)piperazine
CID 3113458
N-Isopropyl-N-[3-(4-methyl-piperazin-1-yl)-phenyl]-4-nitro-benzenesulfonamide
CID 49864689
1-(2-Nitrophenyl)sulfonyl-4-phenylpiperazine
CID 779470
1-(3-Chlorophenyl)-4-(2,5-dichlorobenzene-1-sulfonyl)piperazine
CID 386370
1-(2,5-Dichlorophenyl)sulfonyl-4-(4-nitrophenyl)piperazine
CID 2852663
1-[(4-Chlorophenyl)sulfonyl]-4-(4-fluorophenyl)piperazine
CID 985365
N-{2-[4-(3-chlorophenyl)piperazin-1-yl]cyclohexyl}benzenesulfonamide
CID 23604931
4-Nitro-N-{2-[(4-phenylpiperazin-1-YL)sulfonyl]ethyl}benzene-1-sulfonamide
CID 24792784
N-(Cyclopropylmethyl)-4-nitro-N-(3-(4-phenylpiperazin-1-yl)propyl)benzenesulfonamide
CID 46232770

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-4-(4-nitrophenyl)sulfonylpiperazine?
The IUPAC name of 1-(3-chlorophenyl)-4-(4-nitrophenyl)sulfonylpiperazine (CID 1019725) is 1-(3-chlorophenyl)-4-(4-nitrophenyl)sulfonylpiperazine.
What is the SMILES notation for 1-(3-chlorophenyl)-4-(4-nitrophenyl)sulfonylpiperazine?
The canonical SMILES for 1-(3-chlorophenyl)-4-(4-nitrophenyl)sulfonylpiperazine is O=[N+]([O-])c1ccc(S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1.
What is the InChIKey of 1-(3-chlorophenyl)-4-(4-nitrophenyl)sulfonylpiperazine?
The InChIKey is XPJMWZGQPYKFAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O4S/c17-13-2-1-3-15(12-13)18-8-10-19(11-9-18)25(23,24)16-6-4-14(5-7-16)20(21)22/h1-7,12H,8-11H2.
What are the key properties of 1-(3-chlorophenyl)-4-(4-nitrophenyl)sulfonylpiperazine?
1-(3-chlorophenyl)-4-(4-nitrophenyl)sulfonylpiperazine 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-(3-chlorophenyl)-4-(4-nitrophenyl)sulfonylpiperazine is sourced from PubChem (CID 1019725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).