1-(cyclopentylmethyl)-4-[4-(difluoromethylsulfonyl)-2-nitrophenyl]piperazin-2-one

C17H21F2N3O5S — CID 133390818

IUPAC1-(cyclopentylmethyl)-4-[4-(difluoromethylsulfonyl)-2-nitrophenyl]piperazin-2-one
SMILESO=C1CN(c2ccc(S(=O)(=O)C(F)F)cc2[N+](=O)[O-])CCN1CC1CCCC1
InChIInChI=1S/C17H21F2N3O5S/c18-17(19)28(26,27)13-5-6-14(15(9-13)22(24)25)20-7-8-21(16(23)11-20)10-12-3-1-2-4-12/h5-6,9,12,17H,1-4,7-8,10-11H2
InChIKeyFAYQPNPQUHRZIA-UHFFFAOYSA-N
MW417.43 g/mol
LogP2.43
Rot. Bonds6

About 1-(cyclopentylmethyl)-4-[4-(difluoromethylsulfonyl)-2-nitrophenyl]piperazin-2-one

1-(cyclopentylmethyl)-4-[4-(difluoromethylsulfonyl)-2-nitrophenyl]piperazin-2-one (PubChem CID 133390818) has the molecular formula C17H21F2N3O5S and a molecular weight of 417.43 g/mol. Its IUPAC name is 1-(cyclopentylmethyl)-4-[4-(difluoromethylsulfonyl)-2-nitrophenyl]piperazin-2-one.

Molecular Properties

Compound Name1-(cyclopentylmethyl)-4-[4-(difluoromethylsulfonyl)-2-nitrophenyl]piperazin-2-one
PubChem CID133390818
Molecular FormulaC17H21F2N3O5S
Molecular Weight417.43 g/mol
Exact Mass417.12
IUPAC Name1-(cyclopentylmethyl)-4-[4-(difluoromethylsulfonyl)-2-nitrophenyl]piperazin-2-one
SMILESO=C1CN(c2ccc(S(=O)(=O)C(F)F)cc2[N+](=O)[O-])CCN1CC1CCCC1
InChIInChI=1S/C17H21F2N3O5S/c18-17(19)28(26,27)13-5-6-14(15(9-13)22(24)25)20-7-8-21(16(23)11-20)10-12-3-1-2-4-12/h5-6,9,12,17H,1-4,7-8,10-11H2
InChIKeyFAYQPNPQUHRZIA-UHFFFAOYSA-N
XLogP2.43
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 52.43
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

4-(4-acetyl-2-nitrophenyl)-1-(cyclopentylmethyl)piperazin-2-one
CID 133390737
1-(cyclohexylmethyl)-N-[4-(difluoromethylsulfonyl)-2-nitrophenyl]piperidin-4-amine
CID 133304069
1-[4-(difluoromethylsulfonyl)-2-nitrophenyl]-4-(4-methoxyphenyl)-1,4-diazepane
CID 133298013
2-[4-[4-(difluoromethylsulfonyl)-2-nitrophenyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile
CID 133298667
4-[4-[4-(cyclohexylmethyl)piperazin-1-yl]-3-nitrophenyl]sulfonylmorpholine
CID 25336238
8-chloro-2-[4-(difluoromethylsulfonyl)-2-nitrophenyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 133297605
1-[4-(difluoromethylsulfonyl)-2-nitrophenyl]-2-(3-methylphenyl)pyrrolidine
CID 133298219
N-[2-[4-(difluoromethylsulfonyl)-2-nitrophenyl]-3,4-dihydro-1H-isoquinolin-5-yl]acetamide
CID 133298184
1-[4-(difluoromethylsulfonyl)-2-nitrophenyl]-6-fluoro-2,3-dihydroindole
CID 133300024
3-cyclopentyl-1-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]propan-1-one
CID 9277284
4-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 9311264
3-[(4-methylpiperidin-1-yl)methyl]-1-(4-methylsulfonyl-2-nitrophenyl)piperidine
CID 133279210

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopentylmethyl)-4-[4-(difluoromethylsulfonyl)-2-nitrophenyl]piperazin-2-one?
The IUPAC name of 1-(cyclopentylmethyl)-4-[4-(difluoromethylsulfonyl)-2-nitrophenyl]piperazin-2-one (CID 133390818) is 1-(cyclopentylmethyl)-4-[4-(difluoromethylsulfonyl)-2-nitrophenyl]piperazin-2-one.
What is the SMILES notation for 1-(cyclopentylmethyl)-4-[4-(difluoromethylsulfonyl)-2-nitrophenyl]piperazin-2-one?
The canonical SMILES for 1-(cyclopentylmethyl)-4-[4-(difluoromethylsulfonyl)-2-nitrophenyl]piperazin-2-one is O=C1CN(c2ccc(S(=O)(=O)C(F)F)cc2[N+](=O)[O-])CCN1CC1CCCC1.
What is the InChIKey of 1-(cyclopentylmethyl)-4-[4-(difluoromethylsulfonyl)-2-nitrophenyl]piperazin-2-one?
The InChIKey is FAYQPNPQUHRZIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F2N3O5S/c18-17(19)28(26,27)13-5-6-14(15(9-13)22(24)25)20-7-8-21(16(23)11-20)10-12-3-1-2-4-12/h5-6,9,12,17H,1-4,7-8,10-11H2.
What are the key properties of 1-(cyclopentylmethyl)-4-[4-(difluoromethylsulfonyl)-2-nitrophenyl]piperazin-2-one?
1-(cyclopentylmethyl)-4-[4-(difluoromethylsulfonyl)-2-nitrophenyl]piperazin-2-one has a molecular weight of 417.43 g/mol, XLogP of 2.43, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopentylmethyl)-4-[4-(difluoromethylsulfonyl)-2-nitrophenyl]piperazin-2-one is sourced from PubChem (CID 133390818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).