1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-2-thiophen-2-ylethanone

C16H17N3O5S2 — CID 7336681

IUPAC1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-2-thiophen-2-ylethanone
SMILESO=C(Cc1cccs1)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C16H17N3O5S2/c20-16(12-14-4-2-10-25-14)17-6-8-18(9-7-17)26(23,24)15-5-1-3-13(11-15)19(21)22/h1-5,10-11H,6-9,12H2
InChIKeyCMZZKGCYTBUMEH-UHFFFAOYSA-N
MW395.46 g/mol
LogP1.73
Rot. Bonds5

About 1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-2-thiophen-2-ylethanone

1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-2-thiophen-2-ylethanone (PubChem CID 7336681) has the molecular formula C16H17N3O5S2 and a molecular weight of 395.46 g/mol. Its IUPAC name is 1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-2-thiophen-2-ylethanone.

Molecular Properties

Compound Name1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-2-thiophen-2-ylethanone
PubChem CID7336681
Molecular FormulaC16H17N3O5S2
Molecular Weight395.46 g/mol
Exact Mass395.06
IUPAC Name1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-2-thiophen-2-ylethanone
SMILESO=C(Cc1cccs1)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C16H17N3O5S2/c20-16(12-14-4-2-10-25-14)17-6-8-18(9-7-17)26(23,24)15-5-1-3-13(11-15)19(21)22/h1-5,10-11H,6-9,12H2
InChIKeyCMZZKGCYTBUMEH-UHFFFAOYSA-N
XLogP1.73
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(3-nitrophenyl)sulfonylpiperazin-1-yl]-2-thiophen-2-ylethanone?
The IUPAC name of 1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-2-thiophen-2-ylethanone (CID 7336681) is 1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-2-thiophen-2-ylethanone.
What is the SMILES notation for 1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-2-thiophen-2-ylethanone?
The canonical SMILES for 1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-2-thiophen-2-ylethanone is O=C(Cc1cccs1)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1.
What is the InChIKey of 1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-2-thiophen-2-ylethanone?
The InChIKey is CMZZKGCYTBUMEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O5S2/c20-16(12-14-4-2-10-25-14)17-6-8-18(9-7-17)26(23,24)15-5-1-3-13(11-15)19(21)22/h1-5,10-11H,6-9,12H2.
What are the key properties of 1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-2-thiophen-2-ylethanone?
1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-2-thiophen-2-ylethanone has a molecular weight of 395.46 g/mol, XLogP of 1.73, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-2-thiophen-2-ylethanone is sourced from PubChem (CID 7336681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).