3-fluoro-N-[(3R)-1-(3-methylbut-2-enoyl)piperidin-3-yl]benzenesulfonamide

C16H21FN2O3S — CID 95330387

IUPAC3-fluoro-N-[(3R)-1-(3-methylbut-2-enoyl)piperidin-3-yl]benzenesulfonamide
SMILESCC(C)=CC(=O)N1CCC[C@@H](NS(=O)(=O)c2cccc(F)c2)C1
InChIInChI=1S/C16H21FN2O3S/c1-12(2)9-16(20)19-8-4-6-14(11-19)18-23(21,22)15-7-3-5-13(17)10-15/h3,5,7,9-10,14,18H,4,6,8,11H2,1-2H3/t14-/m1/s1
InChIKeyBXTHUANOOYKYPK-CQSZACIVSA-N
MW340.42 g/mol
LogP2.06
Rot. Bonds4

About 3-fluoro-N-[(3R)-1-(3-methylbut-2-enoyl)piperidin-3-yl]benzenesulfonamide

3-fluoro-N-[(3R)-1-(3-methylbut-2-enoyl)piperidin-3-yl]benzenesulfonamide (PubChem CID 95330387) has the molecular formula C16H21FN2O3S and a molecular weight of 340.42 g/mol. Its IUPAC name is 3-fluoro-N-[(3R)-1-(3-methylbut-2-enoyl)piperidin-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-N-[(3R)-1-(3-methylbut-2-enoyl)piperidin-3-yl]benzenesulfonamide
PubChem CID95330387
Molecular FormulaC16H21FN2O3S
Molecular Weight340.42 g/mol
Exact Mass340.13
IUPAC Name3-fluoro-N-[(3R)-1-(3-methylbut-2-enoyl)piperidin-3-yl]benzenesulfonamide
SMILESCC(C)=CC(=O)N1CCC[C@@H](NS(=O)(=O)c2cccc(F)c2)C1
InChIInChI=1S/C16H21FN2O3S/c1-12(2)9-16(20)19-8-4-6-14(11-19)18-23(21,22)15-7-3-5-13(17)10-15/h3,5,7,9-10,14,18H,4,6,8,11H2,1-2H3/t14-/m1/s1
InChIKeyBXTHUANOOYKYPK-CQSZACIVSA-N
XLogP2.06
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[(3R)-1-(3-methylbut-2-enoyl)piperidin-3-yl]benzenesulfonamide?
The IUPAC name of 3-fluoro-N-[(3R)-1-(3-methylbut-2-enoyl)piperidin-3-yl]benzenesulfonamide (CID 95330387) is 3-fluoro-N-[(3R)-1-(3-methylbut-2-enoyl)piperidin-3-yl]benzenesulfonamide.
What is the SMILES notation for 3-fluoro-N-[(3R)-1-(3-methylbut-2-enoyl)piperidin-3-yl]benzenesulfonamide?
The canonical SMILES for 3-fluoro-N-[(3R)-1-(3-methylbut-2-enoyl)piperidin-3-yl]benzenesulfonamide is CC(C)=CC(=O)N1CCC[C@@H](NS(=O)(=O)c2cccc(F)c2)C1.
What is the InChIKey of 3-fluoro-N-[(3R)-1-(3-methylbut-2-enoyl)piperidin-3-yl]benzenesulfonamide?
The InChIKey is BXTHUANOOYKYPK-CQSZACIVSA-N. The full InChI is InChI=1S/C16H21FN2O3S/c1-12(2)9-16(20)19-8-4-6-14(11-19)18-23(21,22)15-7-3-5-13(17)10-15/h3,5,7,9-10,14,18H,4,6,8,11H2,1-2H3/t14-/m1/s1.
What are the key properties of 3-fluoro-N-[(3R)-1-(3-methylbut-2-enoyl)piperidin-3-yl]benzenesulfonamide?
3-fluoro-N-[(3R)-1-(3-methylbut-2-enoyl)piperidin-3-yl]benzenesulfonamide has a molecular weight of 340.42 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[(3R)-1-(3-methylbut-2-enoyl)piperidin-3-yl]benzenesulfonamide is sourced from PubChem (CID 95330387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).