3-cyclopentyl-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one

C18H25N3O5S — CID 1342322

IUPAC3-cyclopentyl-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one
SMILESO=C(CCC1CCCC1)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C18H25N3O5S/c22-18(10-9-15-5-1-2-6-15)19-11-13-20(14-12-19)27(25,26)17-8-4-3-7-16(17)21(23)24/h3-4,7-8,15H,1-2,5-6,9-14H2
InChIKeyBFZICXMGBYSAGV-UHFFFAOYSA-N
MW395.48 g/mol
LogP2.40
Rot. Bonds6

About 3-cyclopentyl-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one

3-cyclopentyl-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one (PubChem CID 1342322) has the molecular formula C18H25N3O5S and a molecular weight of 395.48 g/mol. Its IUPAC name is 3-cyclopentyl-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-cyclopentyl-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one
PubChem CID1342322
Molecular FormulaC18H25N3O5S
Molecular Weight395.48 g/mol
Exact Mass395.15
IUPAC Name3-cyclopentyl-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one
SMILESO=C(CCC1CCCC1)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C18H25N3O5S/c22-18(10-9-15-5-1-2-6-15)19-11-13-20(14-12-19)27(25,26)17-8-4-3-7-16(17)21(23)24/h3-4,7-8,15H,1-2,5-6,9-14H2
InChIKeyBFZICXMGBYSAGV-UHFFFAOYSA-N
XLogP2.40
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 52.40
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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Related Compounds

1-[4-(4-Nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylethanone
CID 1151501
1-[(2-Nitrophenyl)sulfonyl]-2-(1-piperidinylcarbonyl)piperidine
CID 2929456
1-({1-[(2-Nitrophenyl)sulfonyl]-3-piperidinyl}carbonyl)-4-phenylpiperazine
CID 2931127
1-[(4-Nitrophenyl)sulfonyl]-3-(1-piperidinylcarbonyl)piperidine
CID 2933876
Cyclohexanecarboxylic acid [1-(3-nitro-benzenesulfonyl)-piperidin-4-yl]-amide
CID 3218809
2-(2-Bicyclo[2.2.1]heptanyl)-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 4800542
[1-(2-Nitrophenyl)sulfonylpiperidin-2-yl]-pyrrolidin-1-ylmethanone
CID 5226509
N-cycloheptyl-1-(2-nitrophenyl)sulfonylpiperidine-4-carboxamide
CID 57393387
1-(2-Nitrophenyl)sulfonylpiperidine-4-carboxamide
CID 818663
1-[4-(Methylsulfonyl)piperazin-1-yl]-2-(4-nitrophenyl)ethanone
CID 1246655
N-cyclohexyl-N-methyl-1-(2-nitrophenyl)sulfonylpiperidine-4-carboxamide
CID 1535360
1-Cyclohexanecarbonyl-4-(3-nitrobenzenesulfonyl)piperazine
CID 16004176

Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one?
The IUPAC name of 3-cyclopentyl-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one (CID 1342322) is 3-cyclopentyl-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-cyclopentyl-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one?
The canonical SMILES for 3-cyclopentyl-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one is O=C(CCC1CCCC1)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of 3-cyclopentyl-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one?
The InChIKey is BFZICXMGBYSAGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O5S/c22-18(10-9-15-5-1-2-6-15)19-11-13-20(14-12-19)27(25,26)17-8-4-3-7-16(17)21(23)24/h3-4,7-8,15H,1-2,5-6,9-14H2.
What are the key properties of 3-cyclopentyl-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one?
3-cyclopentyl-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one has a molecular weight of 395.48 g/mol, XLogP of 2.40, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentyl-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one is sourced from PubChem (CID 1342322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).