(2S)-2-(ethylsulfonylamino)-N-[(3-fluorophenyl)methyl]-4-methylsulfanylbutanamide

C14H21FN2O3S2 — CID 94825011

IUPAC(2S)-2-(ethylsulfonylamino)-N-[(3-fluorophenyl)methyl]-4-methylsulfanylbutanamide
SMILESCCS(=O)(=O)N[C@@H](CCSC)C(=O)NCc1cccc(F)c1
InChIInChI=1S/C14H21FN2O3S2/c1-3-22(19,20)17-13(7-8-21-2)14(18)16-10-11-5-4-6-12(15)9-11/h4-6,9,13,17H,3,7-8,10H2,1-2H3,(H,16,18)/t13-/m0/s1
InChIKeyUMETZBABNWANIS-ZDUSSCGKSA-N
MW348.47 g/mol
LogP1.50
Rot. Bonds9

About (2S)-2-(ethylsulfonylamino)-N-[(3-fluorophenyl)methyl]-4-methylsulfanylbutanamide

(2S)-2-(ethylsulfonylamino)-N-[(3-fluorophenyl)methyl]-4-methylsulfanylbutanamide (PubChem CID 94825011) has the molecular formula C14H21FN2O3S2 and a molecular weight of 348.47 g/mol. Its IUPAC name is (2S)-2-(ethylsulfonylamino)-N-[(3-fluorophenyl)methyl]-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name(2S)-2-(ethylsulfonylamino)-N-[(3-fluorophenyl)methyl]-4-methylsulfanylbutanamide
PubChem CID94825011
Molecular FormulaC14H21FN2O3S2
Molecular Weight348.47 g/mol
Exact Mass348.10
IUPAC Name(2S)-2-(ethylsulfonylamino)-N-[(3-fluorophenyl)methyl]-4-methylsulfanylbutanamide
SMILESCCS(=O)(=O)N[C@@H](CCSC)C(=O)NCc1cccc(F)c1
InChIInChI=1S/C14H21FN2O3S2/c1-3-22(19,20)17-13(7-8-21-2)14(18)16-10-11-5-4-6-12(15)9-11/h4-6,9,13,17H,3,7-8,10H2,1-2H3,(H,16,18)/t13-/m0/s1
InChIKeyUMETZBABNWANIS-ZDUSSCGKSA-N
XLogP1.50
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(ethylsulfonylamino)-N-[(3-fluorophenyl)methyl]-4-methylsulfanylbutanamide?
The IUPAC name of (2S)-2-(ethylsulfonylamino)-N-[(3-fluorophenyl)methyl]-4-methylsulfanylbutanamide (CID 94825011) is (2S)-2-(ethylsulfonylamino)-N-[(3-fluorophenyl)methyl]-4-methylsulfanylbutanamide.
What is the SMILES notation for (2S)-2-(ethylsulfonylamino)-N-[(3-fluorophenyl)methyl]-4-methylsulfanylbutanamide?
The canonical SMILES for (2S)-2-(ethylsulfonylamino)-N-[(3-fluorophenyl)methyl]-4-methylsulfanylbutanamide is CCS(=O)(=O)N[C@@H](CCSC)C(=O)NCc1cccc(F)c1.
What is the InChIKey of (2S)-2-(ethylsulfonylamino)-N-[(3-fluorophenyl)methyl]-4-methylsulfanylbutanamide?
The InChIKey is UMETZBABNWANIS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H21FN2O3S2/c1-3-22(19,20)17-13(7-8-21-2)14(18)16-10-11-5-4-6-12(15)9-11/h4-6,9,13,17H,3,7-8,10H2,1-2H3,(H,16,18)/t13-/m0/s1.
What are the key properties of (2S)-2-(ethylsulfonylamino)-N-[(3-fluorophenyl)methyl]-4-methylsulfanylbutanamide?
(2S)-2-(ethylsulfonylamino)-N-[(3-fluorophenyl)methyl]-4-methylsulfanylbutanamide has a molecular weight of 348.47 g/mol, XLogP of 1.50, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(ethylsulfonylamino)-N-[(3-fluorophenyl)methyl]-4-methylsulfanylbutanamide is sourced from PubChem (CID 94825011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).