(2S)-2-amino-4-[[3-[4-(benzenesulfonyl)phenyl]-4,4,4-trifluorobutyl]sulfonimidoyl]butanoic acid

C20H23F3N2O5S2 — CID 170770607

IUPAC(2S)-2-amino-4-[[3-[4-(benzenesulfonyl)phenyl]-4,4,4-trifluorobutyl]sulfonimidoyl]butanoic acid
SMILES[H]N=S(=O)(CCC(c1ccc(S(=O)(=O)c2ccccc2)cc1)C(F)(F)F)CC[C@H](N)C(=O)O
InChIInChI=1S/C20H23F3N2O5S2/c21-20(22,23)17(10-12-31(25,28)13-11-18(24)19(26)27)14-6-8-16(9-7-14)32(29,30)15-4-2-1-3-5-15/h1-9,17-18,25H,10-13,24H2,(H,26,27)/t17?,18-,31?/m0/s1
InChIKeyJSNCZLMSHIJJJL-KDIPCVPGSA-N
MW492.54 g/mol
LogP3.40
Rot. Bonds10

About (2S)-2-amino-4-[[3-[4-(benzenesulfonyl)phenyl]-4,4,4-trifluorobutyl]sulfonimidoyl]butanoic acid

(2S)-2-amino-4-[[3-[4-(benzenesulfonyl)phenyl]-4,4,4-trifluorobutyl]sulfonimidoyl]butanoic acid (PubChem CID 170770607) has the molecular formula C20H23F3N2O5S2 and a molecular weight of 492.54 g/mol. Its IUPAC name is (2S)-2-amino-4-[[3-[4-(benzenesulfonyl)phenyl]-4,4,4-trifluorobutyl]sulfonimidoyl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-[[3-[4-(benzenesulfonyl)phenyl]-4,4,4-trifluorobutyl]sulfonimidoyl]butanoic acid
PubChem CID170770607
Molecular FormulaC20H23F3N2O5S2
Molecular Weight492.54 g/mol
Exact Mass492.10
IUPAC Name(2S)-2-amino-4-[[3-[4-(benzenesulfonyl)phenyl]-4,4,4-trifluorobutyl]sulfonimidoyl]butanoic acid
SMILES[H]N=S(=O)(CCC(c1ccc(S(=O)(=O)c2ccccc2)cc1)C(F)(F)F)CC[C@H](N)C(=O)O
InChIInChI=1S/C20H23F3N2O5S2/c21-20(22,23)17(10-12-31(25,28)13-11-18(24)19(26)27)14-6-8-16(9-7-14)32(29,30)15-4-2-1-3-5-15/h1-9,17-18,25H,10-13,24H2,(H,26,27)/t17?,18-,31?/m0/s1
InChIKeyJSNCZLMSHIJJJL-KDIPCVPGSA-N
XLogP3.40
TPSA138.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.54
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-2-amino-4-[[3-[4-(benzenesulfonyl)phenyl]-4,4,4-trifluorobutyl]sulfonimidoyl]butanoic acid with MolForge

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Related Compounds

(2S)-2-amino-4-[[4,4,4-trifluoro-3-[4-(2-propan-2-ylphenyl)phenyl]butyl]sulfonimidoyl]butanoic acid
CID 174247125
(2S)-2-amino-4-[3-[4-(benzenesulfonyl)phenyl]-4,4,4-trifluorobutyl]sulfonyliminobutanoic acid
CID 176903888
(2S)-2-amino-4-[[3-(2-chlorophenyl)-4,4,4-trifluorobutyl]sulfonimidoyl]butanoic acid
CID 174247278
(2S)-2-amino-4-[[3-[4-(3,5-dichlorophenyl)phenyl]-4,4,4-trifluorobutyl]sulfonimidoyl]butanoic acid
CID 170770136
(2S)-2-amino-4-[[3-[4-(2-chloro-4-fluorophenyl)phenyl]-4,4,4-trifluorobutyl]sulfonimidoyl]butanoic acid
CID 174247137
(2S)-2-amino-4-[[3-[4-(2,4-dichlorophenyl)phenyl]-4,4,4-trifluorobutyl]sulfonimidoyl]butanoic acid
CID 174247132
(2S)-2-amino-4-[[3-[4-(2-chloro-4-methylphenyl)phenyl]-4,4,4-trifluorobutyl]sulfonimidoyl]butanoic acid
CID 174247142
(2S)-2-amino-4-[[4,4,4-trifluoro-3-[3-(2-fluoro-4-methylphenyl)phenyl]butyl]sulfonimidoyl]butanoic acid
CID 174247190
(2S)-2-amino-4-[[4,4,4-trifluoro-3-hydroxy-3-(4-phenylphenyl)butyl]sulfonimidoyl]butanoic acid
CID 174247584
(2S)-2-amino-4-[[3-(2-chlorophenyl)-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid
CID 170770110
(2S)-2-amino-4-[[(3S)-4,4,4-trifluoro-3-methylbutyl]sulfonimidoyl]butanoic acid
CID 170769810
(2S)-2-amino-4-[[3-(2-fluorophenyl)-3-methylbutyl]sulfonimidoyl]butanoic acid
CID 174245948

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[[3-[4-(benzenesulfonyl)phenyl]-4,4,4-trifluorobutyl]sulfonimidoyl]butanoic acid?
The IUPAC name of (2S)-2-amino-4-[[3-[4-(benzenesulfonyl)phenyl]-4,4,4-trifluorobutyl]sulfonimidoyl]butanoic acid (CID 170770607) is (2S)-2-amino-4-[[3-[4-(benzenesulfonyl)phenyl]-4,4,4-trifluorobutyl]sulfonimidoyl]butanoic acid.
What is the SMILES notation for (2S)-2-amino-4-[[3-[4-(benzenesulfonyl)phenyl]-4,4,4-trifluorobutyl]sulfonimidoyl]butanoic acid?
The canonical SMILES for (2S)-2-amino-4-[[3-[4-(benzenesulfonyl)phenyl]-4,4,4-trifluorobutyl]sulfonimidoyl]butanoic acid is [H]N=S(=O)(CCC(c1ccc(S(=O)(=O)c2ccccc2)cc1)C(F)(F)F)CC[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-4-[[3-[4-(benzenesulfonyl)phenyl]-4,4,4-trifluorobutyl]sulfonimidoyl]butanoic acid?
The InChIKey is JSNCZLMSHIJJJL-KDIPCVPGSA-N. The full InChI is InChI=1S/C20H23F3N2O5S2/c21-20(22,23)17(10-12-31(25,28)13-11-18(24)19(26)27)14-6-8-16(9-7-14)32(29,30)15-4-2-1-3-5-15/h1-9,17-18,25H,10-13,24H2,(H,26,27)/t17?,18-,31?/m0/s1.
What are the key properties of (2S)-2-amino-4-[[3-[4-(benzenesulfonyl)phenyl]-4,4,4-trifluorobutyl]sulfonimidoyl]butanoic acid?
(2S)-2-amino-4-[[3-[4-(benzenesulfonyl)phenyl]-4,4,4-trifluorobutyl]sulfonimidoyl]butanoic acid has a molecular weight of 492.54 g/mol, XLogP of 3.40, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-[[3-[4-(benzenesulfonyl)phenyl]-4,4,4-trifluorobutyl]sulfonimidoyl]butanoic acid is sourced from PubChem (CID 170770607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).