N-[(1R)-1-(4-fluorophenyl)but-3-enyl]-N-(2-methylpropyl)ethenesulfonamide

C16H22FNO2S — CID 53315613

IUPACN-[(1R)-1-(4-fluorophenyl)but-3-enyl]-N-(2-methylpropyl)ethenesulfonamide
SMILESC=CC[C@H](c1ccc(F)cc1)N(CC(C)C)S(=O)(=O)C=C
InChIInChI=1S/C16H22FNO2S/c1-5-7-16(14-8-10-15(17)11-9-14)18(12-13(3)4)21(19,20)6-2/h5-6,8-11,13,16H,1-2,7,12H2,3-4H3/t16-/m1/s1
InChIKeyJDTFRCSIJXWMGR-MRXNPFEDSA-N
MW311.42 g/mol
LogP3.87
Rot. Bonds8

About N-[(1R)-1-(4-fluorophenyl)but-3-enyl]-N-(2-methylpropyl)ethenesulfonamide

N-[(1R)-1-(4-fluorophenyl)but-3-enyl]-N-(2-methylpropyl)ethenesulfonamide (PubChem CID 53315613) has the molecular formula C16H22FNO2S and a molecular weight of 311.42 g/mol. Its IUPAC name is N-[(1R)-1-(4-fluorophenyl)but-3-enyl]-N-(2-methylpropyl)ethenesulfonamide.

Molecular Properties

Compound NameN-[(1R)-1-(4-fluorophenyl)but-3-enyl]-N-(2-methylpropyl)ethenesulfonamide
PubChem CID53315613
Molecular FormulaC16H22FNO2S
Molecular Weight311.42 g/mol
Exact Mass311.14
IUPAC NameN-[(1R)-1-(4-fluorophenyl)but-3-enyl]-N-(2-methylpropyl)ethenesulfonamide
SMILESC=CC[C@H](c1ccc(F)cc1)N(CC(C)C)S(=O)(=O)C=C
InChIInChI=1S/C16H22FNO2S/c1-5-7-16(14-8-10-15(17)11-9-14)18(12-13(3)4)21(19,20)6-2/h5-6,8-11,13,16H,1-2,7,12H2,3-4H3/t16-/m1/s1
InChIKeyJDTFRCSIJXWMGR-MRXNPFEDSA-N
XLogP3.87
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.42
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(4-fluorophenyl)but-3-enyl]-N-(2-methylpropyl)ethenesulfonamide?
The IUPAC name of N-[(1R)-1-(4-fluorophenyl)but-3-enyl]-N-(2-methylpropyl)ethenesulfonamide (CID 53315613) is N-[(1R)-1-(4-fluorophenyl)but-3-enyl]-N-(2-methylpropyl)ethenesulfonamide.
What is the SMILES notation for N-[(1R)-1-(4-fluorophenyl)but-3-enyl]-N-(2-methylpropyl)ethenesulfonamide?
The canonical SMILES for N-[(1R)-1-(4-fluorophenyl)but-3-enyl]-N-(2-methylpropyl)ethenesulfonamide is C=CC[C@H](c1ccc(F)cc1)N(CC(C)C)S(=O)(=O)C=C.
What is the InChIKey of N-[(1R)-1-(4-fluorophenyl)but-3-enyl]-N-(2-methylpropyl)ethenesulfonamide?
The InChIKey is JDTFRCSIJXWMGR-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H22FNO2S/c1-5-7-16(14-8-10-15(17)11-9-14)18(12-13(3)4)21(19,20)6-2/h5-6,8-11,13,16H,1-2,7,12H2,3-4H3/t16-/m1/s1.
What are the key properties of N-[(1R)-1-(4-fluorophenyl)but-3-enyl]-N-(2-methylpropyl)ethenesulfonamide?
N-[(1R)-1-(4-fluorophenyl)but-3-enyl]-N-(2-methylpropyl)ethenesulfonamide has a molecular weight of 311.42 g/mol, XLogP of 3.87, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(4-fluorophenyl)but-3-enyl]-N-(2-methylpropyl)ethenesulfonamide is sourced from PubChem (CID 53315613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).