1-[(4-chlorophenyl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine

C17H18ClN3O4S — CID 1150341

IUPAC1-[(4-chlorophenyl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C17H18ClN3O4S/c18-15-3-1-14(2-4-15)13-19-9-11-20(12-10-19)26(24,25)17-7-5-16(6-8-17)21(22)23/h1-8H,9-13H2
InChIKeyMBTIKNSQSFVODJ-UHFFFAOYSA-N
MW395.87 g/mol
LogP2.75
Rot. Bonds5

About 1-[(4-chlorophenyl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine

1-[(4-chlorophenyl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine (PubChem CID 1150341) has the molecular formula C17H18ClN3O4S and a molecular weight of 395.87 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine
PubChem CID1150341
Molecular FormulaC17H18ClN3O4S
Molecular Weight395.87 g/mol
Exact Mass395.07
IUPAC Name1-[(4-chlorophenyl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C17H18ClN3O4S/c18-15-3-1-14(2-4-15)13-19-9-11-20(12-10-19)26(24,25)17-7-5-16(6-8-17)21(22)23/h1-8H,9-13H2
InChIKeyMBTIKNSQSFVODJ-UHFFFAOYSA-N
XLogP2.75
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.87
LogP ≤ 52.75
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-chlorophenyl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine (CID 1150341) is 1-[(4-chlorophenyl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine is O=[N+]([O-])c1ccc(S(=O)(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)cc1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine?
The InChIKey is MBTIKNSQSFVODJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O4S/c18-15-3-1-14(2-4-15)13-19-9-11-20(12-10-19)26(24,25)17-7-5-16(6-8-17)21(22)23/h1-8H,9-13H2.
What are the key properties of 1-[(4-chlorophenyl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine?
1-[(4-chlorophenyl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine has a molecular weight of 395.87 g/mol, XLogP of 2.75, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine is sourced from PubChem (CID 1150341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).