[4-[(3-fluorophenyl)methylsulfonyl]-3-nitrophenyl]-(4-methylpiperidin-1-yl)methanone

C20H21FN2O5S — CID 4059150

IUPAC[4-[(3-fluorophenyl)methylsulfonyl]-3-nitrophenyl]-(4-methylpiperidin-1-yl)methanone
SMILESCC1CCN(C(=O)c2ccc(S(=O)(=O)Cc3cccc(F)c3)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C20H21FN2O5S/c1-14-7-9-22(10-8-14)20(24)16-5-6-19(18(12-16)23(25)26)29(27,28)13-15-3-2-4-17(21)11-15/h2-6,11-12,14H,7-10,13H2,1H3
InChIKeyNAEFYYSGQKULFI-UHFFFAOYSA-N
MW420.46 g/mol
LogP3.58
Rot. Bonds5

About [4-[(3-fluorophenyl)methylsulfonyl]-3-nitrophenyl]-(4-methylpiperidin-1-yl)methanone

[4-[(3-fluorophenyl)methylsulfonyl]-3-nitrophenyl]-(4-methylpiperidin-1-yl)methanone (PubChem CID 4059150) has the molecular formula C20H21FN2O5S and a molecular weight of 420.46 g/mol. Its IUPAC name is [4-[(3-fluorophenyl)methylsulfonyl]-3-nitrophenyl]-(4-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[4-[(3-fluorophenyl)methylsulfonyl]-3-nitrophenyl]-(4-methylpiperidin-1-yl)methanone
PubChem CID4059150
Molecular FormulaC20H21FN2O5S
Molecular Weight420.46 g/mol
Exact Mass420.12
IUPAC Name[4-[(3-fluorophenyl)methylsulfonyl]-3-nitrophenyl]-(4-methylpiperidin-1-yl)methanone
SMILESCC1CCN(C(=O)c2ccc(S(=O)(=O)Cc3cccc(F)c3)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C20H21FN2O5S/c1-14-7-9-22(10-8-14)20(24)16-5-6-19(18(12-16)23(25)26)29(27,28)13-15-3-2-4-17(21)11-15/h2-6,11-12,14H,7-10,13H2,1H3
InChIKeyNAEFYYSGQKULFI-UHFFFAOYSA-N
XLogP3.58
TPSA97.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.46
LogP ≤ 53.58
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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Frequently Asked Questions

What is the IUPAC name of [4-[(3-fluorophenyl)methylsulfonyl]-3-nitrophenyl]-(4-methylpiperidin-1-yl)methanone?
The IUPAC name of [4-[(3-fluorophenyl)methylsulfonyl]-3-nitrophenyl]-(4-methylpiperidin-1-yl)methanone (CID 4059150) is [4-[(3-fluorophenyl)methylsulfonyl]-3-nitrophenyl]-(4-methylpiperidin-1-yl)methanone.
What is the SMILES notation for [4-[(3-fluorophenyl)methylsulfonyl]-3-nitrophenyl]-(4-methylpiperidin-1-yl)methanone?
The canonical SMILES for [4-[(3-fluorophenyl)methylsulfonyl]-3-nitrophenyl]-(4-methylpiperidin-1-yl)methanone is CC1CCN(C(=O)c2ccc(S(=O)(=O)Cc3cccc(F)c3)c([N+](=O)[O-])c2)CC1.
What is the InChIKey of [4-[(3-fluorophenyl)methylsulfonyl]-3-nitrophenyl]-(4-methylpiperidin-1-yl)methanone?
The InChIKey is NAEFYYSGQKULFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O5S/c1-14-7-9-22(10-8-14)20(24)16-5-6-19(18(12-16)23(25)26)29(27,28)13-15-3-2-4-17(21)11-15/h2-6,11-12,14H,7-10,13H2,1H3.
What are the key properties of [4-[(3-fluorophenyl)methylsulfonyl]-3-nitrophenyl]-(4-methylpiperidin-1-yl)methanone?
[4-[(3-fluorophenyl)methylsulfonyl]-3-nitrophenyl]-(4-methylpiperidin-1-yl)methanone has a molecular weight of 420.46 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-fluorophenyl)methylsulfonyl]-3-nitrophenyl]-(4-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 4059150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).