1-benzylsulfonyl-N-[(3-fluorophenyl)methyl]piperidine-4-carboxamide

C20H23FN2O3S — CID 648575

IUPAC1-benzylsulfonyl-N-[(3-fluorophenyl)methyl]piperidine-4-carboxamide
SMILESO=C(NCc1cccc(F)c1)C1CCN(S(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C20H23FN2O3S/c21-19-8-4-7-17(13-19)14-22-20(24)18-9-11-23(12-10-18)27(25,26)15-16-5-2-1-3-6-16/h1-8,13,18H,9-12,14-15H2,(H,22,24)
InChIKeyDTFGSJBJTWHAIO-UHFFFAOYSA-N
MW390.48 g/mol
LogP2.68
Rot. Bonds6

About 1-benzylsulfonyl-N-[(3-fluorophenyl)methyl]piperidine-4-carboxamide

1-benzylsulfonyl-N-[(3-fluorophenyl)methyl]piperidine-4-carboxamide (PubChem CID 648575) has the molecular formula C20H23FN2O3S and a molecular weight of 390.48 g/mol. Its IUPAC name is 1-benzylsulfonyl-N-[(3-fluorophenyl)methyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-benzylsulfonyl-N-[(3-fluorophenyl)methyl]piperidine-4-carboxamide
PubChem CID648575
Molecular FormulaC20H23FN2O3S
Molecular Weight390.48 g/mol
Exact Mass390.14
IUPAC Name1-benzylsulfonyl-N-[(3-fluorophenyl)methyl]piperidine-4-carboxamide
SMILESO=C(NCc1cccc(F)c1)C1CCN(S(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C20H23FN2O3S/c21-19-8-4-7-17(13-19)14-22-20(24)18-9-11-23(12-10-18)27(25,26)15-16-5-2-1-3-6-16/h1-8,13,18H,9-12,14-15H2,(H,22,24)
InChIKeyDTFGSJBJTWHAIO-UHFFFAOYSA-N
XLogP2.68
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzylsulfonyl-N-[(3-fluorophenyl)methyl]piperidine-4-carboxamide?
The IUPAC name of 1-benzylsulfonyl-N-[(3-fluorophenyl)methyl]piperidine-4-carboxamide (CID 648575) is 1-benzylsulfonyl-N-[(3-fluorophenyl)methyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-benzylsulfonyl-N-[(3-fluorophenyl)methyl]piperidine-4-carboxamide?
The canonical SMILES for 1-benzylsulfonyl-N-[(3-fluorophenyl)methyl]piperidine-4-carboxamide is O=C(NCc1cccc(F)c1)C1CCN(S(=O)(=O)Cc2ccccc2)CC1.
What is the InChIKey of 1-benzylsulfonyl-N-[(3-fluorophenyl)methyl]piperidine-4-carboxamide?
The InChIKey is DTFGSJBJTWHAIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2O3S/c21-19-8-4-7-17(13-19)14-22-20(24)18-9-11-23(12-10-18)27(25,26)15-16-5-2-1-3-6-16/h1-8,13,18H,9-12,14-15H2,(H,22,24).
What are the key properties of 1-benzylsulfonyl-N-[(3-fluorophenyl)methyl]piperidine-4-carboxamide?
1-benzylsulfonyl-N-[(3-fluorophenyl)methyl]piperidine-4-carboxamide has a molecular weight of 390.48 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylsulfonyl-N-[(3-fluorophenyl)methyl]piperidine-4-carboxamide is sourced from PubChem (CID 648575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).