N-[(3R)-4,4-difluoro-1-prop-2-enoylpiperidin-3-yl]-1-phenylmethanesulfonamide

C15H18F2N2O3S — CID 172887668

IUPACN-[(3R)-4,4-difluoro-1-prop-2-enoylpiperidin-3-yl]-1-phenylmethanesulfonamide
SMILESC=CC(=O)N1CCC(F)(F)[C@H](NS(=O)(=O)Cc2ccccc2)C1
InChIInChI=1S/C15H18F2N2O3S/c1-2-14(20)19-9-8-15(16,17)13(10-19)18-23(21,22)11-12-6-4-3-5-7-12/h2-7,13,18H,1,8-11H2/t13-/m1/s1
InChIKeyXPKFBBTTZQLDHM-CYBMUJFWSA-N
MW344.38 g/mol
LogP1.53
Rot. Bonds5

About N-[(3R)-4,4-difluoro-1-prop-2-enoylpiperidin-3-yl]-1-phenylmethanesulfonamide

N-[(3R)-4,4-difluoro-1-prop-2-enoylpiperidin-3-yl]-1-phenylmethanesulfonamide (PubChem CID 172887668) has the molecular formula C15H18F2N2O3S and a molecular weight of 344.38 g/mol. Its IUPAC name is N-[(3R)-4,4-difluoro-1-prop-2-enoylpiperidin-3-yl]-1-phenylmethanesulfonamide.

Molecular Properties

Compound NameN-[(3R)-4,4-difluoro-1-prop-2-enoylpiperidin-3-yl]-1-phenylmethanesulfonamide
PubChem CID172887668
Molecular FormulaC15H18F2N2O3S
Molecular Weight344.38 g/mol
Exact Mass344.10
IUPAC NameN-[(3R)-4,4-difluoro-1-prop-2-enoylpiperidin-3-yl]-1-phenylmethanesulfonamide
SMILESC=CC(=O)N1CCC(F)(F)[C@H](NS(=O)(=O)Cc2ccccc2)C1
InChIInChI=1S/C15H18F2N2O3S/c1-2-14(20)19-9-8-15(16,17)13(10-19)18-23(21,22)11-12-6-4-3-5-7-12/h2-7,13,18H,1,8-11H2/t13-/m1/s1
InChIKeyXPKFBBTTZQLDHM-CYBMUJFWSA-N
XLogP1.53
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.38
LogP ≤ 51.53
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 N-[(3R)-4,4-difluoro-1-prop-2-enoylpiperidin-3-yl]-1-phenylmethanesulfonamide?
The IUPAC name of N-[(3R)-4,4-difluoro-1-prop-2-enoylpiperidin-3-yl]-1-phenylmethanesulfonamide (CID 172887668) is N-[(3R)-4,4-difluoro-1-prop-2-enoylpiperidin-3-yl]-1-phenylmethanesulfonamide.
What is the SMILES notation for N-[(3R)-4,4-difluoro-1-prop-2-enoylpiperidin-3-yl]-1-phenylmethanesulfonamide?
The canonical SMILES for N-[(3R)-4,4-difluoro-1-prop-2-enoylpiperidin-3-yl]-1-phenylmethanesulfonamide is C=CC(=O)N1CCC(F)(F)[C@H](NS(=O)(=O)Cc2ccccc2)C1.
What is the InChIKey of N-[(3R)-4,4-difluoro-1-prop-2-enoylpiperidin-3-yl]-1-phenylmethanesulfonamide?
The InChIKey is XPKFBBTTZQLDHM-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H18F2N2O3S/c1-2-14(20)19-9-8-15(16,17)13(10-19)18-23(21,22)11-12-6-4-3-5-7-12/h2-7,13,18H,1,8-11H2/t13-/m1/s1.
What are the key properties of N-[(3R)-4,4-difluoro-1-prop-2-enoylpiperidin-3-yl]-1-phenylmethanesulfonamide?
N-[(3R)-4,4-difluoro-1-prop-2-enoylpiperidin-3-yl]-1-phenylmethanesulfonamide has a molecular weight of 344.38 g/mol, XLogP of 1.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-4,4-difluoro-1-prop-2-enoylpiperidin-3-yl]-1-phenylmethanesulfonamide is sourced from PubChem (CID 172887668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).