[(2S)-1-[4-(difluoromethylsulfanyl)anilino]-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate

C18H17F2NO4S — CID 8737141

IUPAC[(2S)-1-[4-(difluoromethylsulfanyl)anilino]-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate
SMILESC[C@H](OC(=O)c1ccc(CO)cc1)C(=O)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C18H17F2NO4S/c1-11(25-17(24)13-4-2-12(10-22)3-5-13)16(23)21-14-6-8-15(9-7-14)26-18(19)20/h2-9,11,18,22H,10H2,1H3,(H,21,23)/t11-/m0/s1
InChIKeyDTYKVMLEDNYSAL-NSHDSACASA-N
MW381.40 g/mol
LogP3.68
Rot. Bonds7

About [(2S)-1-[4-(difluoromethylsulfanyl)anilino]-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate

[(2S)-1-[4-(difluoromethylsulfanyl)anilino]-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate (PubChem CID 8737141) has the molecular formula C18H17F2NO4S and a molecular weight of 381.40 g/mol. Its IUPAC name is [(2S)-1-[4-(difluoromethylsulfanyl)anilino]-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate.

Molecular Properties

Compound Name[(2S)-1-[4-(difluoromethylsulfanyl)anilino]-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate
PubChem CID8737141
Molecular FormulaC18H17F2NO4S
Molecular Weight381.40 g/mol
Exact Mass381.08
IUPAC Name[(2S)-1-[4-(difluoromethylsulfanyl)anilino]-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate
SMILESC[C@H](OC(=O)c1ccc(CO)cc1)C(=O)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C18H17F2NO4S/c1-11(25-17(24)13-4-2-12(10-22)3-5-13)16(23)21-14-6-8-15(9-7-14)26-18(19)20/h2-9,11,18,22H,10H2,1H3,(H,21,23)/t11-/m0/s1
InChIKeyDTYKVMLEDNYSAL-NSHDSACASA-N
XLogP3.68
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.40
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-[4-(difluoromethylsulfanyl)anilino]-1-oxopropan-2-yl] 4-methylsulfanylbenzoate
CID 8994548
[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-(difluoromethylsulfanyl)benzoate
CID 42935829
[1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate
CID 22110181
[1-[4-(difluoromethylsulfanyl)anilino]-1-oxopropan-2-yl] 5-(methoxymethyl)furan-2-carboxylate
CID 42923648
[(2R)-1-[4-(difluoromethylsulfanyl)anilino]-1-oxopropan-2-yl] 2,5-dimethylthiophene-3-carboxylate
CID 9382977
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 4-ethylbenzoate
CID 7775657
[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate
CID 46795614
[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 4-ethylbenzoate
CID 7775654
[1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate
CID 46630049
[(2R)-1-[4-(difluoromethylsulfanyl)anilino]-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 8954703
[(2R)-1-(4-bromoanilino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate
CID 8507617
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-fluorobenzoate
CID 7478239

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[4-(difluoromethylsulfanyl)anilino]-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate?
The IUPAC name of [(2S)-1-[4-(difluoromethylsulfanyl)anilino]-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate (CID 8737141) is [(2S)-1-[4-(difluoromethylsulfanyl)anilino]-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate.
What is the SMILES notation for [(2S)-1-[4-(difluoromethylsulfanyl)anilino]-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate?
The canonical SMILES for [(2S)-1-[4-(difluoromethylsulfanyl)anilino]-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate is C[C@H](OC(=O)c1ccc(CO)cc1)C(=O)Nc1ccc(SC(F)F)cc1.
What is the InChIKey of [(2S)-1-[4-(difluoromethylsulfanyl)anilino]-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate?
The InChIKey is DTYKVMLEDNYSAL-NSHDSACASA-N. The full InChI is InChI=1S/C18H17F2NO4S/c1-11(25-17(24)13-4-2-12(10-22)3-5-13)16(23)21-14-6-8-15(9-7-14)26-18(19)20/h2-9,11,18,22H,10H2,1H3,(H,21,23)/t11-/m0/s1.
What are the key properties of [(2S)-1-[4-(difluoromethylsulfanyl)anilino]-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate?
[(2S)-1-[4-(difluoromethylsulfanyl)anilino]-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate has a molecular weight of 381.40 g/mol, XLogP of 3.68, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[4-(difluoromethylsulfanyl)anilino]-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate is sourced from PubChem (CID 8737141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).