(2S)-2-[benzyl-(4-propoxyphenyl)sulfonylamino]-4-fluoropent-4-enoic acid

C21H24FNO5S — CID 89136703

IUPAC(2S)-2-[benzyl-(4-propoxyphenyl)sulfonylamino]-4-fluoropent-4-enoic acid
SMILESC=C(F)C[C@@H](C(=O)O)N(Cc1ccccc1)S(=O)(=O)c1ccc(OCCC)cc1
InChIInChI=1S/C21H24FNO5S/c1-3-13-28-18-9-11-19(12-10-18)29(26,27)23(15-17-7-5-4-6-8-17)20(21(24)25)14-16(2)22/h4-12,20H,2-3,13-15H2,1H3,(H,24,25)/t20-/m0/s1
InChIKeyHJSOKZBSICJSSJ-FQEVSTJZSA-N
MW421.49 g/mol
LogP3.99
Rot. Bonds11

About (2S)-2-[benzyl-(4-propoxyphenyl)sulfonylamino]-4-fluoropent-4-enoic acid

(2S)-2-[benzyl-(4-propoxyphenyl)sulfonylamino]-4-fluoropent-4-enoic acid (PubChem CID 89136703) has the molecular formula C21H24FNO5S and a molecular weight of 421.49 g/mol. Its IUPAC name is (2S)-2-[benzyl-(4-propoxyphenyl)sulfonylamino]-4-fluoropent-4-enoic acid.

Molecular Properties

Compound Name(2S)-2-[benzyl-(4-propoxyphenyl)sulfonylamino]-4-fluoropent-4-enoic acid
PubChem CID89136703
Molecular FormulaC21H24FNO5S
Molecular Weight421.49 g/mol
Exact Mass421.14
IUPAC Name(2S)-2-[benzyl-(4-propoxyphenyl)sulfonylamino]-4-fluoropent-4-enoic acid
SMILESC=C(F)C[C@@H](C(=O)O)N(Cc1ccccc1)S(=O)(=O)c1ccc(OCCC)cc1
InChIInChI=1S/C21H24FNO5S/c1-3-13-28-18-9-11-19(12-10-18)29(26,27)23(15-17-7-5-4-6-8-17)20(21(24)25)14-16(2)22/h4-12,20H,2-3,13-15H2,1H3,(H,24,25)/t20-/m0/s1
InChIKeyHJSOKZBSICJSSJ-FQEVSTJZSA-N
XLogP3.99
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[benzyl-(4-propoxyphenyl)sulfonylamino]-4-fluoropent-4-enoic acid?
The IUPAC name of (2S)-2-[benzyl-(4-propoxyphenyl)sulfonylamino]-4-fluoropent-4-enoic acid (CID 89136703) is (2S)-2-[benzyl-(4-propoxyphenyl)sulfonylamino]-4-fluoropent-4-enoic acid.
What is the SMILES notation for (2S)-2-[benzyl-(4-propoxyphenyl)sulfonylamino]-4-fluoropent-4-enoic acid?
The canonical SMILES for (2S)-2-[benzyl-(4-propoxyphenyl)sulfonylamino]-4-fluoropent-4-enoic acid is C=C(F)C[C@@H](C(=O)O)N(Cc1ccccc1)S(=O)(=O)c1ccc(OCCC)cc1.
What is the InChIKey of (2S)-2-[benzyl-(4-propoxyphenyl)sulfonylamino]-4-fluoropent-4-enoic acid?
The InChIKey is HJSOKZBSICJSSJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H24FNO5S/c1-3-13-28-18-9-11-19(12-10-18)29(26,27)23(15-17-7-5-4-6-8-17)20(21(24)25)14-16(2)22/h4-12,20H,2-3,13-15H2,1H3,(H,24,25)/t20-/m0/s1.
What are the key properties of (2S)-2-[benzyl-(4-propoxyphenyl)sulfonylamino]-4-fluoropent-4-enoic acid?
(2S)-2-[benzyl-(4-propoxyphenyl)sulfonylamino]-4-fluoropent-4-enoic acid has a molecular weight of 421.49 g/mol, XLogP of 3.99, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[benzyl-(4-propoxyphenyl)sulfonylamino]-4-fluoropent-4-enoic acid is sourced from PubChem (CID 89136703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).