3-(benzenesulfonyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one

C19H21N3O5S — CID 17310088

IUPAC3-(benzenesulfonyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one
SMILESO=C(CCS(=O)(=O)c1ccccc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C19H21N3O5S/c23-19(10-15-28(26,27)18-4-2-1-3-5-18)21-13-11-20(12-14-21)16-6-8-17(9-7-16)22(24)25/h1-9H,10-15H2
InChIKeySQLNSBZXOZEQDL-UHFFFAOYSA-N
MW403.46 g/mol
LogP2.11
Rot. Bonds6

About 3-(benzenesulfonyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one

3-(benzenesulfonyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one (PubChem CID 17310088) has the molecular formula C19H21N3O5S and a molecular weight of 403.46 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(benzenesulfonyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one
PubChem CID17310088
Molecular FormulaC19H21N3O5S
Molecular Weight403.46 g/mol
Exact Mass403.12
IUPAC Name3-(benzenesulfonyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one
SMILESO=C(CCS(=O)(=O)c1ccccc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C19H21N3O5S/c23-19(10-15-28(26,27)18-4-2-1-3-5-18)21-13-11-20(12-14-21)16-6-8-17(9-7-16)22(24)25/h1-9H,10-15H2
InChIKeySQLNSBZXOZEQDL-UHFFFAOYSA-N
XLogP2.11
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 3-(benzenesulfonyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-(benzenesulfonyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one (CID 17310088) is 3-(benzenesulfonyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(benzenesulfonyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(benzenesulfonyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one is O=C(CCS(=O)(=O)c1ccccc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 3-(benzenesulfonyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one?
The InChIKey is SQLNSBZXOZEQDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O5S/c23-19(10-15-28(26,27)18-4-2-1-3-5-18)21-13-11-20(12-14-21)16-6-8-17(9-7-16)22(24)25/h1-9H,10-15H2.
What are the key properties of 3-(benzenesulfonyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one?
3-(benzenesulfonyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one has a molecular weight of 403.46 g/mol, XLogP of 2.11, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 17310088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).