(2S)-2-amino-4-[[3-[4-(2,4-dichlorophenyl)piperazin-1-yl]-4,4,4-trifluorobutyl]sulfonimidoyl]butanoic acid

C18H25Cl2F3N4O3S — CID 174248607

IUPAC(2S)-2-amino-4-[[3-[4-(2,4-dichlorophenyl)piperazin-1-yl]-4,4,4-trifluorobutyl]sulfonimidoyl]butanoic acid
SMILES[H]N=S(=O)(CCC(N1CCN(c2ccc(Cl)cc2Cl)CC1)C(F)(F)F)CC[C@H](N)C(=O)O
InChIInChI=1S/C18H25Cl2F3N4O3S/c19-12-1-2-15(13(20)11-12)26-5-7-27(8-6-26)16(18(21,22)23)4-10-31(25,30)9-3-14(24)17(28)29/h1-2,11,14,16,25H,3-10,24H2,(H,28,29)/t14-,16?,31?/m0/s1
InChIKeyXISFUDPERNWKEB-PLOLTRPVSA-N
MW505.39 g/mol
LogP3.29
Rot. Bonds9

About (2S)-2-amino-4-[[3-[4-(2,4-dichlorophenyl)piperazin-1-yl]-4,4,4-trifluorobutyl]sulfonimidoyl]butanoic acid

(2S)-2-amino-4-[[3-[4-(2,4-dichlorophenyl)piperazin-1-yl]-4,4,4-trifluorobutyl]sulfonimidoyl]butanoic acid (PubChem CID 174248607) has the molecular formula C18H25Cl2F3N4O3S and a molecular weight of 505.39 g/mol. Its IUPAC name is (2S)-2-amino-4-[[3-[4-(2,4-dichlorophenyl)piperazin-1-yl]-4,4,4-trifluorobutyl]sulfonimidoyl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-[[3-[4-(2,4-dichlorophenyl)piperazin-1-yl]-4,4,4-trifluorobutyl]sulfonimidoyl]butanoic acid
PubChem CID174248607
Molecular FormulaC18H25Cl2F3N4O3S
Molecular Weight505.39 g/mol
Exact Mass504.10
IUPAC Name(2S)-2-amino-4-[[3-[4-(2,4-dichlorophenyl)piperazin-1-yl]-4,4,4-trifluorobutyl]sulfonimidoyl]butanoic acid
SMILES[H]N=S(=O)(CCC(N1CCN(c2ccc(Cl)cc2Cl)CC1)C(F)(F)F)CC[C@H](N)C(=O)O
InChIInChI=1S/C18H25Cl2F3N4O3S/c19-12-1-2-15(13(20)11-12)26-5-7-27(8-6-26)16(18(21,22)23)4-10-31(25,30)9-3-14(24)17(28)29/h1-2,11,14,16,25H,3-10,24H2,(H,28,29)/t14-,16?,31?/m0/s1
InChIKeyXISFUDPERNWKEB-PLOLTRPVSA-N
XLogP3.29
TPSA110.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.39
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[[3-[4-(2,4-dichlorophenyl)piperazin-1-yl]-4,4,4-trifluorobutyl]sulfonimidoyl]butanoic acid?
The IUPAC name of (2S)-2-amino-4-[[3-[4-(2,4-dichlorophenyl)piperazin-1-yl]-4,4,4-trifluorobutyl]sulfonimidoyl]butanoic acid (CID 174248607) is (2S)-2-amino-4-[[3-[4-(2,4-dichlorophenyl)piperazin-1-yl]-4,4,4-trifluorobutyl]sulfonimidoyl]butanoic acid.
What is the SMILES notation for (2S)-2-amino-4-[[3-[4-(2,4-dichlorophenyl)piperazin-1-yl]-4,4,4-trifluorobutyl]sulfonimidoyl]butanoic acid?
The canonical SMILES for (2S)-2-amino-4-[[3-[4-(2,4-dichlorophenyl)piperazin-1-yl]-4,4,4-trifluorobutyl]sulfonimidoyl]butanoic acid is [H]N=S(=O)(CCC(N1CCN(c2ccc(Cl)cc2Cl)CC1)C(F)(F)F)CC[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-4-[[3-[4-(2,4-dichlorophenyl)piperazin-1-yl]-4,4,4-trifluorobutyl]sulfonimidoyl]butanoic acid?
The InChIKey is XISFUDPERNWKEB-PLOLTRPVSA-N. The full InChI is InChI=1S/C18H25Cl2F3N4O3S/c19-12-1-2-15(13(20)11-12)26-5-7-27(8-6-26)16(18(21,22)23)4-10-31(25,30)9-3-14(24)17(28)29/h1-2,11,14,16,25H,3-10,24H2,(H,28,29)/t14-,16?,31?/m0/s1.
What are the key properties of (2S)-2-amino-4-[[3-[4-(2,4-dichlorophenyl)piperazin-1-yl]-4,4,4-trifluorobutyl]sulfonimidoyl]butanoic acid?
(2S)-2-amino-4-[[3-[4-(2,4-dichlorophenyl)piperazin-1-yl]-4,4,4-trifluorobutyl]sulfonimidoyl]butanoic acid has a molecular weight of 505.39 g/mol, XLogP of 3.29, 9 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-(2,4-dichlorophenyl)piperazin-1-yl]-4,4,4-trifluorobutyl]sulfonimidoyl]butanoic acid is sourced from PubChem (CID 174248607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).