N-cyclopentyl-2,3,4,5,6-pentafluoro-N-[[4-[(E)-3-oxobut-1-enyl]phenyl]methyl]benzenesulfonamide

C22H20F5NO3S — CID 164953008

IUPACN-cyclopentyl-2,3,4,5,6-pentafluoro-N-[[4-[(E)-3-oxobut-1-enyl]phenyl]methyl]benzenesulfonamide
SMILESCC(=O)/C=C/c1ccc(CN(C2CCCC2)S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C22H20F5NO3S/c1-13(29)6-7-14-8-10-15(11-9-14)12-28(16-4-2-3-5-16)32(30,31)22-20(26)18(24)17(23)19(25)21(22)27/h6-11,16H,2-5,12H2,1H3/b7-6+
InChIKeyHWGWNLWRFRNYCQ-VOTSOKGWSA-N
MW473.46 g/mol
LogP5.12
Rot. Bonds7

About N-cyclopentyl-2,3,4,5,6-pentafluoro-N-[[4-[(E)-3-oxobut-1-enyl]phenyl]methyl]benzenesulfonamide

N-cyclopentyl-2,3,4,5,6-pentafluoro-N-[[4-[(E)-3-oxobut-1-enyl]phenyl]methyl]benzenesulfonamide (PubChem CID 164953008) has the molecular formula C22H20F5NO3S and a molecular weight of 473.46 g/mol. Its IUPAC name is N-cyclopentyl-2,3,4,5,6-pentafluoro-N-[[4-[(E)-3-oxobut-1-enyl]phenyl]methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-cyclopentyl-2,3,4,5,6-pentafluoro-N-[[4-[(E)-3-oxobut-1-enyl]phenyl]methyl]benzenesulfonamide
PubChem CID164953008
Molecular FormulaC22H20F5NO3S
Molecular Weight473.46 g/mol
Exact Mass473.11
IUPAC NameN-cyclopentyl-2,3,4,5,6-pentafluoro-N-[[4-[(E)-3-oxobut-1-enyl]phenyl]methyl]benzenesulfonamide
SMILESCC(=O)/C=C/c1ccc(CN(C2CCCC2)S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C22H20F5NO3S/c1-13(29)6-7-14-8-10-15(11-9-14)12-28(16-4-2-3-5-16)32(30,31)22-20(26)18(24)17(23)19(25)21(22)27/h6-11,16H,2-5,12H2,1H3/b7-6+
InChIKeyHWGWNLWRFRNYCQ-VOTSOKGWSA-N
XLogP5.12
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.46
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-2,3,4,5,6-pentafluoro-N-[[4-[(E)-3-oxobut-1-enyl]phenyl]methyl]benzenesulfonamide?
The IUPAC name of N-cyclopentyl-2,3,4,5,6-pentafluoro-N-[[4-[(E)-3-oxobut-1-enyl]phenyl]methyl]benzenesulfonamide (CID 164953008) is N-cyclopentyl-2,3,4,5,6-pentafluoro-N-[[4-[(E)-3-oxobut-1-enyl]phenyl]methyl]benzenesulfonamide.
What is the SMILES notation for N-cyclopentyl-2,3,4,5,6-pentafluoro-N-[[4-[(E)-3-oxobut-1-enyl]phenyl]methyl]benzenesulfonamide?
The canonical SMILES for N-cyclopentyl-2,3,4,5,6-pentafluoro-N-[[4-[(E)-3-oxobut-1-enyl]phenyl]methyl]benzenesulfonamide is CC(=O)/C=C/c1ccc(CN(C2CCCC2)S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1.
What is the InChIKey of N-cyclopentyl-2,3,4,5,6-pentafluoro-N-[[4-[(E)-3-oxobut-1-enyl]phenyl]methyl]benzenesulfonamide?
The InChIKey is HWGWNLWRFRNYCQ-VOTSOKGWSA-N. The full InChI is InChI=1S/C22H20F5NO3S/c1-13(29)6-7-14-8-10-15(11-9-14)12-28(16-4-2-3-5-16)32(30,31)22-20(26)18(24)17(23)19(25)21(22)27/h6-11,16H,2-5,12H2,1H3/b7-6+.
What are the key properties of N-cyclopentyl-2,3,4,5,6-pentafluoro-N-[[4-[(E)-3-oxobut-1-enyl]phenyl]methyl]benzenesulfonamide?
N-cyclopentyl-2,3,4,5,6-pentafluoro-N-[[4-[(E)-3-oxobut-1-enyl]phenyl]methyl]benzenesulfonamide has a molecular weight of 473.46 g/mol, XLogP of 5.12, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-2,3,4,5,6-pentafluoro-N-[[4-[(E)-3-oxobut-1-enyl]phenyl]methyl]benzenesulfonamide is sourced from PubChem (CID 164953008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).