tert-butyl 2-[benzyl-[4-(2-fluoroethoxy)phenyl]sulfonylamino]-4-fluoropent-4-enoate

C24H29F2NO5S — CID 89120334

IUPACtert-butyl 2-[benzyl-[4-(2-fluoroethoxy)phenyl]sulfonylamino]-4-fluoropent-4-enoate
SMILESC=C(F)CC(C(=O)OC(C)(C)C)N(Cc1ccccc1)S(=O)(=O)c1ccc(OCCF)cc1
InChIInChI=1S/C24H29F2NO5S/c1-18(26)16-22(23(28)32-24(2,3)4)27(17-19-8-6-5-7-9-19)33(29,30)21-12-10-20(11-13-21)31-15-14-25/h5-13,22H,1,14-17H2,2-4H3
InChIKeyKUJKCANNXMBIRW-UHFFFAOYSA-N
MW481.56 g/mol
LogP4.81
Rot. Bonds11

About tert-butyl 2-[benzyl-[4-(2-fluoroethoxy)phenyl]sulfonylamino]-4-fluoropent-4-enoate

tert-butyl 2-[benzyl-[4-(2-fluoroethoxy)phenyl]sulfonylamino]-4-fluoropent-4-enoate (PubChem CID 89120334) has the molecular formula C24H29F2NO5S and a molecular weight of 481.56 g/mol. Its IUPAC name is tert-butyl 2-[benzyl-[4-(2-fluoroethoxy)phenyl]sulfonylamino]-4-fluoropent-4-enoate.

Molecular Properties

Compound Nametert-butyl 2-[benzyl-[4-(2-fluoroethoxy)phenyl]sulfonylamino]-4-fluoropent-4-enoate
PubChem CID89120334
Molecular FormulaC24H29F2NO5S
Molecular Weight481.56 g/mol
Exact Mass481.17
IUPAC Nametert-butyl 2-[benzyl-[4-(2-fluoroethoxy)phenyl]sulfonylamino]-4-fluoropent-4-enoate
SMILESC=C(F)CC(C(=O)OC(C)(C)C)N(Cc1ccccc1)S(=O)(=O)c1ccc(OCCF)cc1
InChIInChI=1S/C24H29F2NO5S/c1-18(26)16-22(23(28)32-24(2,3)4)27(17-19-8-6-5-7-9-19)33(29,30)21-12-10-20(11-13-21)31-15-14-25/h5-13,22H,1,14-17H2,2-4H3
InChIKeyKUJKCANNXMBIRW-UHFFFAOYSA-N
XLogP4.81
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.56
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[benzyl-(4-propoxyphenyl)sulfonylamino]-4-fluoropent-4-enoic acid;(2R)-2-[benzyl-(4-propoxyphenyl)sulfonylamino]-4-fluoropent-4-enoic acid;tert-butyl (2S)-2-[benzyl-(4-propoxyphenyl)sulfonylamino]-4-fluoropent-4-enoate;tert-butyl (2R)-2-[benzyl-(4-propoxyphenyl)sulfonylamino]-4-fluoropent-4-enoate
CID 158313075
(2S)-2-[benzyl-(4-propoxyphenyl)sulfonylamino]-4-fluoropent-4-enoic acid
CID 89136703
2-[benzyl-[4-(2-fluoroethoxy)phenyl]sulfonylamino]-N-hydroxy-3-methylbutanamide
CID 74080477
tert-butyl (2S)-2-[benzyl-(4-methylphenyl)sulfonylamino]-3-methylbutanoate
CID 100984415
tert-butyl (2S)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]butanoate
CID 70956889
2-[4-[[(2S)-4-fluoro-1-(hydroxyamino)-1-oxopent-4-en-2-yl]-(pyridin-3-ylmethyl)sulfamoyl]phenoxy]ethyl 4-methylbenzenesulfonate
CID 71465374
tert-butyl (2R)-2-[[4-(2-chloroethoxy)phenyl]sulfonylmethyl]-4-fluoropent-4-enoate
CID 160725579
(2R)-2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-4,4-dimethylpentanamide
CID 10645799
(2R)-4-fluoro-N-hydroxy-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]pent-4-enamide
CID 71465371
methyl 4-[[(4-methoxyphenyl)sulfonyl-[3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]methyl]benzoate
CID 69451351
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-4-methylpentanoic acid
CID 22907064
(2S)-2-[benzyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]sulfonylamino]-3-methylbutanoic acid
CID 10552022

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[benzyl-[4-(2-fluoroethoxy)phenyl]sulfonylamino]-4-fluoropent-4-enoate?
The IUPAC name of tert-butyl 2-[benzyl-[4-(2-fluoroethoxy)phenyl]sulfonylamino]-4-fluoropent-4-enoate (CID 89120334) is tert-butyl 2-[benzyl-[4-(2-fluoroethoxy)phenyl]sulfonylamino]-4-fluoropent-4-enoate.
What is the SMILES notation for tert-butyl 2-[benzyl-[4-(2-fluoroethoxy)phenyl]sulfonylamino]-4-fluoropent-4-enoate?
The canonical SMILES for tert-butyl 2-[benzyl-[4-(2-fluoroethoxy)phenyl]sulfonylamino]-4-fluoropent-4-enoate is C=C(F)CC(C(=O)OC(C)(C)C)N(Cc1ccccc1)S(=O)(=O)c1ccc(OCCF)cc1.
What is the InChIKey of tert-butyl 2-[benzyl-[4-(2-fluoroethoxy)phenyl]sulfonylamino]-4-fluoropent-4-enoate?
The InChIKey is KUJKCANNXMBIRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F2NO5S/c1-18(26)16-22(23(28)32-24(2,3)4)27(17-19-8-6-5-7-9-19)33(29,30)21-12-10-20(11-13-21)31-15-14-25/h5-13,22H,1,14-17H2,2-4H3.
What are the key properties of tert-butyl 2-[benzyl-[4-(2-fluoroethoxy)phenyl]sulfonylamino]-4-fluoropent-4-enoate?
tert-butyl 2-[benzyl-[4-(2-fluoroethoxy)phenyl]sulfonylamino]-4-fluoropent-4-enoate has a molecular weight of 481.56 g/mol, XLogP of 4.81, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[benzyl-[4-(2-fluoroethoxy)phenyl]sulfonylamino]-4-fluoropent-4-enoate is sourced from PubChem (CID 89120334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).