[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-(2-nitrophenyl)methanone

C17H16ClN3O5S — CID 1342523

IUPAC[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-(2-nitrophenyl)methanone
SMILESO=C(c1ccccc1[N+](=O)[O-])N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C17H16ClN3O5S/c18-13-5-7-14(8-6-13)27(25,26)20-11-9-19(10-12-20)17(22)15-3-1-2-4-16(15)21(23)24/h1-8H,9-12H2
InChIKeyIUNZMFVEFYDOPK-UHFFFAOYSA-N
MW409.85 g/mol
LogP2.39
Rot. Bonds4

About [4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-(2-nitrophenyl)methanone

[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-(2-nitrophenyl)methanone (PubChem CID 1342523) has the molecular formula C17H16ClN3O5S and a molecular weight of 409.85 g/mol. Its IUPAC name is [4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-(2-nitrophenyl)methanone.

Molecular Properties

Compound Name[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-(2-nitrophenyl)methanone
PubChem CID1342523
Molecular FormulaC17H16ClN3O5S
Molecular Weight409.85 g/mol
Exact Mass409.05
IUPAC Name[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-(2-nitrophenyl)methanone
SMILESO=C(c1ccccc1[N+](=O)[O-])N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C17H16ClN3O5S/c18-13-5-7-14(8-6-13)27(25,26)20-11-9-19(10-12-20)17(22)15-3-1-2-4-16(15)21(23)24/h1-8H,9-12H2
InChIKeyIUNZMFVEFYDOPK-UHFFFAOYSA-N
XLogP2.39
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.85
LogP ≤ 52.39
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 [4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-(2-nitrophenyl)methanone?
The IUPAC name of [4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-(2-nitrophenyl)methanone (CID 1342523) is [4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-(2-nitrophenyl)methanone.
What is the SMILES notation for [4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-(2-nitrophenyl)methanone?
The canonical SMILES for [4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-(2-nitrophenyl)methanone is O=C(c1ccccc1[N+](=O)[O-])N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of [4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-(2-nitrophenyl)methanone?
The InChIKey is IUNZMFVEFYDOPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O5S/c18-13-5-7-14(8-6-13)27(25,26)20-11-9-19(10-12-20)17(22)15-3-1-2-4-16(15)21(23)24/h1-8H,9-12H2.
What are the key properties of [4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-(2-nitrophenyl)methanone?
[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-(2-nitrophenyl)methanone has a molecular weight of 409.85 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-(2-nitrophenyl)methanone is sourced from PubChem (CID 1342523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).