tert-butyl (2S)-4-fluoro-2-[[4-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]sulfonylamino]pent-4-enoate

C24H30FNO8S2 — CID 89120316

IUPACtert-butyl (2S)-4-fluoro-2-[[4-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]sulfonylamino]pent-4-enoate
SMILESC=C(F)C[C@H](NS(=O)(=O)c1ccc(OCCOS(=O)(=O)c2ccc(C)cc2)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C24H30FNO8S2/c1-17-6-10-21(11-7-17)36(30,31)33-15-14-32-19-8-12-20(13-9-19)35(28,29)26-22(16-18(2)25)23(27)34-24(3,4)5/h6-13,22,26H,2,14-16H2,1,3-5H3/t22-/m0/s1
InChIKeyKXVYYTRMIVJVEP-QFIPXVFZSA-N
MW543.64 g/mol
LogP3.64
Rot. Bonds12

About tert-butyl (2S)-4-fluoro-2-[[4-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]sulfonylamino]pent-4-enoate

tert-butyl (2S)-4-fluoro-2-[[4-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]sulfonylamino]pent-4-enoate (PubChem CID 89120316) has the molecular formula C24H30FNO8S2 and a molecular weight of 543.64 g/mol. Its IUPAC name is tert-butyl (2S)-4-fluoro-2-[[4-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]sulfonylamino]pent-4-enoate.

Molecular Properties

Compound Nametert-butyl (2S)-4-fluoro-2-[[4-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]sulfonylamino]pent-4-enoate
PubChem CID89120316
Molecular FormulaC24H30FNO8S2
Molecular Weight543.64 g/mol
Exact Mass543.14
IUPAC Nametert-butyl (2S)-4-fluoro-2-[[4-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]sulfonylamino]pent-4-enoate
SMILESC=C(F)C[C@H](NS(=O)(=O)c1ccc(OCCOS(=O)(=O)c2ccc(C)cc2)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C24H30FNO8S2/c1-17-6-10-21(11-7-17)36(30,31)33-15-14-32-19-8-12-20(13-9-19)35(28,29)26-22(16-18(2)25)23(27)34-24(3,4)5/h6-13,22,26H,2,14-16H2,1,3-5H3/t22-/m0/s1
InChIKeyKXVYYTRMIVJVEP-QFIPXVFZSA-N
XLogP3.64
TPSA125.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.64
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-(2-Fluorophenoxy)ethyl 2-[(4-methylphenyl)sulfonylamino]acetate
CID 2528367
2-(4-Butoxy-benzenesulfonylamino)-5-phenyl-pent-4-ynoic acid
CID 10763583
((4-(o-Tolyloxy)phenyl)sulfonyl)leucine
CID 3293561
ethyl (E)-3-[4-[4-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enoate
CID 70876717
4-ethyl-N-(2-(4-fluorophenoxy)ethyl)benzenesulfonamide
CID 2229969
Methyl 2-[(4-butoxyphenyl)sulfonylamino]-3-phenylpropanoate
CID 4998225
ethyl 4-(N-(2-(4-fluorophenoxy)ethyl)sulfamoyl)benzoate
CID 30867087
methyl (2S)-2-[[4-(3-methoxyphenyl)phenyl]sulfonylamino]-3-methylbutanoate
CID 44310459
methyl (2S)-2-[[4-(2-methoxyphenyl)phenyl]sulfonylamino]-3-methylbutanoate
CID 44310473
methyl (2S)-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]-3-methylbutanoate
CID 44310562
t-butyl N-[p-(-2-fluoroethoxy)phenylsulfonyl]aminopent-4-enoate
CID 89120221
N-[(4-Methoxyphenyl)sulfonyl]phenylalanine methyl ester
CID 3668229

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-fluoro-2-[[4-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]sulfonylamino]pent-4-enoate?
The IUPAC name of tert-butyl (2S)-4-fluoro-2-[[4-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]sulfonylamino]pent-4-enoate (CID 89120316) is tert-butyl (2S)-4-fluoro-2-[[4-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]sulfonylamino]pent-4-enoate.
What is the SMILES notation for tert-butyl (2S)-4-fluoro-2-[[4-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]sulfonylamino]pent-4-enoate?
The canonical SMILES for tert-butyl (2S)-4-fluoro-2-[[4-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]sulfonylamino]pent-4-enoate is C=C(F)C[C@H](NS(=O)(=O)c1ccc(OCCOS(=O)(=O)c2ccc(C)cc2)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-4-fluoro-2-[[4-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]sulfonylamino]pent-4-enoate?
The InChIKey is KXVYYTRMIVJVEP-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H30FNO8S2/c1-17-6-10-21(11-7-17)36(30,31)33-15-14-32-19-8-12-20(13-9-19)35(28,29)26-22(16-18(2)25)23(27)34-24(3,4)5/h6-13,22,26H,2,14-16H2,1,3-5H3/t22-/m0/s1.
What are the key properties of tert-butyl (2S)-4-fluoro-2-[[4-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]sulfonylamino]pent-4-enoate?
tert-butyl (2S)-4-fluoro-2-[[4-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]sulfonylamino]pent-4-enoate has a molecular weight of 543.64 g/mol, XLogP of 3.64, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4-fluoro-2-[[4-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]sulfonylamino]pent-4-enoate is sourced from PubChem (CID 89120316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).