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

C19H27N3O5S — CID 9277284

IUPAC3-cyclopentyl-1-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]propan-1-one
SMILESCS(=O)(=O)c1ccc(N2CCN(C(=O)CCC3CCCC3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H27N3O5S/c1-28(26,27)16-7-8-17(18(14-16)22(24)25)20-10-12-21(13-11-20)19(23)9-6-15-4-2-3-5-15/h7-8,14-15H,2-6,9-13H2,1H3
InChIKeyMAPWZRUALOJGNH-UHFFFAOYSA-N
MW409.51 g/mol
LogP2.62
Rot. Bonds6

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

3-cyclopentyl-1-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]propan-1-one (PubChem CID 9277284) has the molecular formula C19H27N3O5S and a molecular weight of 409.51 g/mol. Its IUPAC name is 3-cyclopentyl-1-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-cyclopentyl-1-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]propan-1-one
PubChem CID9277284
Molecular FormulaC19H27N3O5S
Molecular Weight409.51 g/mol
Exact Mass409.17
IUPAC Name3-cyclopentyl-1-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]propan-1-one
SMILESCS(=O)(=O)c1ccc(N2CCN(C(=O)CCC3CCCC3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H27N3O5S/c1-28(26,27)16-7-8-17(18(14-16)22(24)25)20-10-12-21(13-11-20)19(23)9-6-15-4-2-3-5-15/h7-8,14-15H,2-6,9-13H2,1H3
InChIKeyMAPWZRUALOJGNH-UHFFFAOYSA-N
XLogP2.62
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 52.62
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

3-cyclopentyl-1-[4-(3-nitro-4-pyrrolidin-1-ylbenzoyl)piperazin-1-yl]propan-1-one
CID 30832943
[1-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]methanol
CID 60504621
[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]-pyrrolidin-2-ylmethanone
CID 119272566
(3-aminocyclopentyl)-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone;hydrochloride
CID 119692081
2-(3,4-dichlorophenyl)-1-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]ethanone
CID 46469171
1-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]-2-(4-phenylphenyl)ethanone
CID 46478705
(1-aminocyclopropyl)-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone
CID 119692076
1-methyl-4-(4-methylsulfonyl-2-nitrophenyl)piperazine
CID 2894867
1-(4-methylsulfonyl-2-nitrophenyl)piperazine
CID 4599085
(3,5-difluorophenyl)-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone
CID 46478607
2-cyclopentyl-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 78772548
(2S)-1-(4-methylsulfonyl-2-nitrophenyl)pyrrolidine-2-carboxylic acid
CID 26598161

Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-1-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-cyclopentyl-1-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]propan-1-one (CID 9277284) is 3-cyclopentyl-1-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-cyclopentyl-1-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-cyclopentyl-1-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]propan-1-one is CS(=O)(=O)c1ccc(N2CCN(C(=O)CCC3CCCC3)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-cyclopentyl-1-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]propan-1-one?
The InChIKey is MAPWZRUALOJGNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O5S/c1-28(26,27)16-7-8-17(18(14-16)22(24)25)20-10-12-21(13-11-20)19(23)9-6-15-4-2-3-5-15/h7-8,14-15H,2-6,9-13H2,1H3.
What are the key properties of 3-cyclopentyl-1-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]propan-1-one?
3-cyclopentyl-1-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]propan-1-one has a molecular weight of 409.51 g/mol, XLogP of 2.62, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentyl-1-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 9277284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).