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

C24H29F2NO5S — CID 89136108

IUPACtert-butyl (2S)-2-[benzyl-[4-(2-fluoroethoxy)phenyl]sulfonylamino]-4-fluoropent-4-enoate
SMILESC=C(F)C[C@@H](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/t22-/m0/s1
InChIKeyKUJKCANNXMBIRW-QFIPXVFZSA-N
MW481.56 g/mol
LogP4.81
Rot. Bonds11

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

tert-butyl (2S)-2-[benzyl-[4-(2-fluoroethoxy)phenyl]sulfonylamino]-4-fluoropent-4-enoate (PubChem CID 89136108) has the molecular formula C24H29F2NO5S and a molecular weight of 481.56 g/mol. Its IUPAC name is tert-butyl (2S)-2-[benzyl-[4-(2-fluoroethoxy)phenyl]sulfonylamino]-4-fluoropent-4-enoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[benzyl-[4-(2-fluoroethoxy)phenyl]sulfonylamino]-4-fluoropent-4-enoate
PubChem CID89136108
Molecular FormulaC24H29F2NO5S
Molecular Weight481.56 g/mol
Exact Mass481.17
IUPAC Nametert-butyl (2S)-2-[benzyl-[4-(2-fluoroethoxy)phenyl]sulfonylamino]-4-fluoropent-4-enoate
SMILESC=C(F)C[C@@H](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/t22-/m0/s1
InChIKeyKUJKCANNXMBIRW-QFIPXVFZSA-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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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[benzyl-[4-(2-fluoroethoxy)phenyl]sulfonylamino]-4-fluoropent-4-enoate?
The IUPAC name of tert-butyl (2S)-2-[benzyl-[4-(2-fluoroethoxy)phenyl]sulfonylamino]-4-fluoropent-4-enoate (CID 89136108) is tert-butyl (2S)-2-[benzyl-[4-(2-fluoroethoxy)phenyl]sulfonylamino]-4-fluoropent-4-enoate.
What is the SMILES notation for tert-butyl (2S)-2-[benzyl-[4-(2-fluoroethoxy)phenyl]sulfonylamino]-4-fluoropent-4-enoate?
The canonical SMILES for tert-butyl (2S)-2-[benzyl-[4-(2-fluoroethoxy)phenyl]sulfonylamino]-4-fluoropent-4-enoate is C=C(F)C[C@@H](C(=O)OC(C)(C)C)N(Cc1ccccc1)S(=O)(=O)c1ccc(OCCF)cc1.
What is the InChIKey of tert-butyl (2S)-2-[benzyl-[4-(2-fluoroethoxy)phenyl]sulfonylamino]-4-fluoropent-4-enoate?
The InChIKey is KUJKCANNXMBIRW-QFIPXVFZSA-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/t22-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[benzyl-[4-(2-fluoroethoxy)phenyl]sulfonylamino]-4-fluoropent-4-enoate?
tert-butyl (2S)-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 (2S)-2-[benzyl-[4-(2-fluoroethoxy)phenyl]sulfonylamino]-4-fluoropent-4-enoate is sourced from PubChem (CID 89136108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).