[4-[(2,5-difluorophenyl)methylsulfonyl]-3-nitrophenyl]-(4-methylpiperidin-1-yl)methanone

C20H20F2N2O5S — CID 3594855

IUPAC[4-[(2,5-difluorophenyl)methylsulfonyl]-3-nitrophenyl]-(4-methylpiperidin-1-yl)methanone
SMILESCC1CCN(C(=O)c2ccc(S(=O)(=O)Cc3cc(F)ccc3F)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C20H20F2N2O5S/c1-13-6-8-23(9-7-13)20(25)14-2-5-19(18(11-14)24(26)27)30(28,29)12-15-10-16(21)3-4-17(15)22/h2-5,10-11,13H,6-9,12H2,1H3
InChIKeyGRSLGUOGJIFECH-UHFFFAOYSA-N
MW438.45 g/mol
LogP3.72
Rot. Bonds5

About [4-[(2,5-difluorophenyl)methylsulfonyl]-3-nitrophenyl]-(4-methylpiperidin-1-yl)methanone

[4-[(2,5-difluorophenyl)methylsulfonyl]-3-nitrophenyl]-(4-methylpiperidin-1-yl)methanone (PubChem CID 3594855) has the molecular formula C20H20F2N2O5S and a molecular weight of 438.45 g/mol. Its IUPAC name is [4-[(2,5-difluorophenyl)methylsulfonyl]-3-nitrophenyl]-(4-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[4-[(2,5-difluorophenyl)methylsulfonyl]-3-nitrophenyl]-(4-methylpiperidin-1-yl)methanone
PubChem CID3594855
Molecular FormulaC20H20F2N2O5S
Molecular Weight438.45 g/mol
Exact Mass438.11
IUPAC Name[4-[(2,5-difluorophenyl)methylsulfonyl]-3-nitrophenyl]-(4-methylpiperidin-1-yl)methanone
SMILESCC1CCN(C(=O)c2ccc(S(=O)(=O)Cc3cc(F)ccc3F)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C20H20F2N2O5S/c1-13-6-8-23(9-7-13)20(25)14-2-5-19(18(11-14)24(26)27)30(28,29)12-15-10-16(21)3-4-17(15)22/h2-5,10-11,13H,6-9,12H2,1H3
InChIKeyGRSLGUOGJIFECH-UHFFFAOYSA-N
XLogP3.72
TPSA97.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.45
LogP ≤ 53.72
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-[(2,5-difluorophenyl)methylsulfonyl]-3-nitrophenyl]-(4-methylpiperidin-1-yl)methanone?
The IUPAC name of [4-[(2,5-difluorophenyl)methylsulfonyl]-3-nitrophenyl]-(4-methylpiperidin-1-yl)methanone (CID 3594855) is [4-[(2,5-difluorophenyl)methylsulfonyl]-3-nitrophenyl]-(4-methylpiperidin-1-yl)methanone.
What is the SMILES notation for [4-[(2,5-difluorophenyl)methylsulfonyl]-3-nitrophenyl]-(4-methylpiperidin-1-yl)methanone?
The canonical SMILES for [4-[(2,5-difluorophenyl)methylsulfonyl]-3-nitrophenyl]-(4-methylpiperidin-1-yl)methanone is CC1CCN(C(=O)c2ccc(S(=O)(=O)Cc3cc(F)ccc3F)c([N+](=O)[O-])c2)CC1.
What is the InChIKey of [4-[(2,5-difluorophenyl)methylsulfonyl]-3-nitrophenyl]-(4-methylpiperidin-1-yl)methanone?
The InChIKey is GRSLGUOGJIFECH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N2O5S/c1-13-6-8-23(9-7-13)20(25)14-2-5-19(18(11-14)24(26)27)30(28,29)12-15-10-16(21)3-4-17(15)22/h2-5,10-11,13H,6-9,12H2,1H3.
What are the key properties of [4-[(2,5-difluorophenyl)methylsulfonyl]-3-nitrophenyl]-(4-methylpiperidin-1-yl)methanone?
[4-[(2,5-difluorophenyl)methylsulfonyl]-3-nitrophenyl]-(4-methylpiperidin-1-yl)methanone has a molecular weight of 438.45 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2,5-difluorophenyl)methylsulfonyl]-3-nitrophenyl]-(4-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 3594855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).