2,3,4,5,6-pentafluoro-N-[[1-[[4-[2-(oxan-2-yloxy)ethyl]phenyl]methyl]cyclopentyl]methyl]benzenesulfonamide

C26H30F5NO4S — CID 87241655

IUPAC2,3,4,5,6-pentafluoro-N-[[1-[[4-[2-(oxan-2-yloxy)ethyl]phenyl]methyl]cyclopentyl]methyl]benzenesulfonamide
SMILESO=S(=O)(NCC1(Cc2ccc(CCOC3CCCCO3)cc2)CCCC1)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C26H30F5NO4S/c27-20-21(28)23(30)25(24(31)22(20)29)37(33,34)32-16-26(11-2-3-12-26)15-18-8-6-17(7-9-18)10-14-36-19-5-1-4-13-35-19/h6-9,19,32H,1-5,10-16H2
InChIKeyRRRMJFMVEBZGKT-UHFFFAOYSA-N
MW547.59 g/mol
LogP5.55
Rot. Bonds10

About 2,3,4,5,6-pentafluoro-N-[[1-[[4-[2-(oxan-2-yloxy)ethyl]phenyl]methyl]cyclopentyl]methyl]benzenesulfonamide

2,3,4,5,6-pentafluoro-N-[[1-[[4-[2-(oxan-2-yloxy)ethyl]phenyl]methyl]cyclopentyl]methyl]benzenesulfonamide (PubChem CID 87241655) has the molecular formula C26H30F5NO4S and a molecular weight of 547.59 g/mol. Its IUPAC name is 2,3,4,5,6-pentafluoro-N-[[1-[[4-[2-(oxan-2-yloxy)ethyl]phenyl]methyl]cyclopentyl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name2,3,4,5,6-pentafluoro-N-[[1-[[4-[2-(oxan-2-yloxy)ethyl]phenyl]methyl]cyclopentyl]methyl]benzenesulfonamide
PubChem CID87241655
Molecular FormulaC26H30F5NO4S
Molecular Weight547.59 g/mol
Exact Mass547.18
IUPAC Name2,3,4,5,6-pentafluoro-N-[[1-[[4-[2-(oxan-2-yloxy)ethyl]phenyl]methyl]cyclopentyl]methyl]benzenesulfonamide
SMILESO=S(=O)(NCC1(Cc2ccc(CCOC3CCCCO3)cc2)CCCC1)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C26H30F5NO4S/c27-20-21(28)23(30)25(24(31)22(20)29)37(33,34)32-16-26(11-2-3-12-26)15-18-8-6-17(7-9-18)10-14-36-19-5-1-4-13-35-19/h6-9,19,32H,1-5,10-16H2
InChIKeyRRRMJFMVEBZGKT-UHFFFAOYSA-N
XLogP5.55
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.59
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[1-[[4-[2-(oxan-2-yloxy)ethyl]phenyl]methyl]cyclopentyl]methanamine
CID 18999475
N-[[1-[[4-(2-cyclopentyloxyethyl)phenyl]methyl]cyclobutyl]methyl]naphthalene-1-sulfonamide
CID 11976598
[4-[2-[(2S)-oxan-2-yl]oxyethyl]phenyl]methanol
CID 129389896
4-[2-[(2S)-oxan-2-yl]oxyethyl]benzaldehyde
CID 86333516
N-[[1-[[4-(2-hydroxyethyl)phenyl]methyl]cyclopentyl]methyl]furan-2-sulfonamide
CID 18999495
2-[3-[4-(trifluoromethyl)phenyl]propoxy]oxane
CID 118808170
2-chloro-4-[2-(oxan-2-yloxy)ethyl]phenol
CID 69449644
4-(2-aminoethyl)-N-[3-(oxan-2-yloxy)propyl]aniline
CID 147793748
4-hydroxy-1-[4-[2-(oxan-2-yloxy)ethyl]phenyl]pyridin-2-one
CID 66873100
2-[2-(4-bromophenyl)ethoxy]oxane;[4-[2-(oxan-2-yloxy)ethyl]phenyl]-di(propan-2-yl)silane
CID 159295209
2-[11-[4-(4-phenylphenyl)phenyl]undecoxy]oxane
CID 86055226
ditert-butyl-hydroxy-[4-[2-(oxan-2-yloxy)ethyl]phenyl]silane;2-[4-[ditert-butyl(hydroxy)silyl]phenyl]acetic acid
CID 160574472

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6-pentafluoro-N-[[1-[[4-[2-(oxan-2-yloxy)ethyl]phenyl]methyl]cyclopentyl]methyl]benzenesulfonamide?
The IUPAC name of 2,3,4,5,6-pentafluoro-N-[[1-[[4-[2-(oxan-2-yloxy)ethyl]phenyl]methyl]cyclopentyl]methyl]benzenesulfonamide (CID 87241655) is 2,3,4,5,6-pentafluoro-N-[[1-[[4-[2-(oxan-2-yloxy)ethyl]phenyl]methyl]cyclopentyl]methyl]benzenesulfonamide.
What is the SMILES notation for 2,3,4,5,6-pentafluoro-N-[[1-[[4-[2-(oxan-2-yloxy)ethyl]phenyl]methyl]cyclopentyl]methyl]benzenesulfonamide?
The canonical SMILES for 2,3,4,5,6-pentafluoro-N-[[1-[[4-[2-(oxan-2-yloxy)ethyl]phenyl]methyl]cyclopentyl]methyl]benzenesulfonamide is O=S(=O)(NCC1(Cc2ccc(CCOC3CCCCO3)cc2)CCCC1)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 2,3,4,5,6-pentafluoro-N-[[1-[[4-[2-(oxan-2-yloxy)ethyl]phenyl]methyl]cyclopentyl]methyl]benzenesulfonamide?
The InChIKey is RRRMJFMVEBZGKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F5NO4S/c27-20-21(28)23(30)25(24(31)22(20)29)37(33,34)32-16-26(11-2-3-12-26)15-18-8-6-17(7-9-18)10-14-36-19-5-1-4-13-35-19/h6-9,19,32H,1-5,10-16H2.
What are the key properties of 2,3,4,5,6-pentafluoro-N-[[1-[[4-[2-(oxan-2-yloxy)ethyl]phenyl]methyl]cyclopentyl]methyl]benzenesulfonamide?
2,3,4,5,6-pentafluoro-N-[[1-[[4-[2-(oxan-2-yloxy)ethyl]phenyl]methyl]cyclopentyl]methyl]benzenesulfonamide has a molecular weight of 547.59 g/mol, XLogP of 5.55, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6-pentafluoro-N-[[1-[[4-[2-(oxan-2-yloxy)ethyl]phenyl]methyl]cyclopentyl]methyl]benzenesulfonamide is sourced from PubChem (CID 87241655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).