2-[4-[2-(4-nitrophenyl)sulfanylacetyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone

C18H24N4O4S — CID 46817248

IUPAC2-[4-[2-(4-nitrophenyl)sulfanylacetyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
SMILESO=C(CSc1ccc([N+](=O)[O-])cc1)N1CCN(CC(=O)N2CCCC2)CC1
InChIInChI=1S/C18H24N4O4S/c23-17(20-7-1-2-8-20)13-19-9-11-21(12-10-19)18(24)14-27-16-5-3-15(4-6-16)22(25)26/h3-6H,1-2,7-14H2
InChIKeyVBOPWDYYZHBZOH-UHFFFAOYSA-N
MW392.48 g/mol
LogP1.45
Rot. Bonds6

About 2-[4-[2-(4-nitrophenyl)sulfanylacetyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone

2-[4-[2-(4-nitrophenyl)sulfanylacetyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone (PubChem CID 46817248) has the molecular formula C18H24N4O4S and a molecular weight of 392.48 g/mol. Its IUPAC name is 2-[4-[2-(4-nitrophenyl)sulfanylacetyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[4-[2-(4-nitrophenyl)sulfanylacetyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
PubChem CID46817248
Molecular FormulaC18H24N4O4S
Molecular Weight392.48 g/mol
Exact Mass392.15
IUPAC Name2-[4-[2-(4-nitrophenyl)sulfanylacetyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
SMILESO=C(CSc1ccc([N+](=O)[O-])cc1)N1CCN(CC(=O)N2CCCC2)CC1
InChIInChI=1S/C18H24N4O4S/c23-17(20-7-1-2-8-20)13-19-9-11-21(12-10-19)18(24)14-27-16-5-3-15(4-6-16)22(25)26/h3-6H,1-2,7-14H2
InChIKeyVBOPWDYYZHBZOH-UHFFFAOYSA-N
XLogP1.45
TPSA87.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 51.45
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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Related Compounds

2-[4-(4-nitrobenzoyl)piperazin-1-yl]-1-piperidin-1-ylethanone
CID 26999273
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone
CID 26756582
1-(4-benzoyl-1,4-diazepan-1-yl)-2-(4-nitrophenyl)sulfanylethanone
CID 36615348
1-(4-hydroxypiperidin-1-yl)-2-(4-nitrophenyl)sulfanylethanone
CID 43391770
1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone
CID 8642765
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone
CID 9081888
1-[4-(4-chlorophenyl)piperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone
CID 52724306
2-(4-hydroxyphenyl)sulfanyl-1-pyrrolidin-1-ylethanone
CID 61031200
2-[4-(2-chloro-5-nitrobenzoyl)piperazin-1-yl]-1-piperidin-1-ylethanone
CID 134025169
N-(4-fluorophenyl)-4-[2-(4-nitrophenyl)sulfanylacetyl]piperazine-1-carboxamide
CID 37444746
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone
CID 2452057
2-[4-(2,4-dinitrophenyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
CID 35416858

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-nitrophenyl)sulfanylacetyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[4-[2-(4-nitrophenyl)sulfanylacetyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone (CID 46817248) is 2-[4-[2-(4-nitrophenyl)sulfanylacetyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[4-[2-(4-nitrophenyl)sulfanylacetyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[4-[2-(4-nitrophenyl)sulfanylacetyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone is O=C(CSc1ccc([N+](=O)[O-])cc1)N1CCN(CC(=O)N2CCCC2)CC1.
What is the InChIKey of 2-[4-[2-(4-nitrophenyl)sulfanylacetyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone?
The InChIKey is VBOPWDYYZHBZOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O4S/c23-17(20-7-1-2-8-20)13-19-9-11-21(12-10-19)18(24)14-27-16-5-3-15(4-6-16)22(25)26/h3-6H,1-2,7-14H2.
What are the key properties of 2-[4-[2-(4-nitrophenyl)sulfanylacetyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone?
2-[4-[2-(4-nitrophenyl)sulfanylacetyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone has a molecular weight of 392.48 g/mol, XLogP of 1.45, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(4-nitrophenyl)sulfanylacetyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 46817248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).