[2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl] 2-[(S)-methylsulfinyl]benzoate

C20H20FNO4S — CID 11927485

IUPAC[2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl] 2-[(S)-methylsulfinyl]benzoate
SMILESC[S@](=O)c1ccccc1C(=O)OCC(=O)N(Cc1ccccc1F)C1CC1
InChIInChI=1S/C20H20FNO4S/c1-27(25)18-9-5-3-7-16(18)20(24)26-13-19(23)22(15-10-11-15)12-14-6-2-4-8-17(14)21/h2-9,15H,10-13H2,1H3/t27-/m0/s1
InChIKeyLKHSRFAYEKTQLX-MHZLTWQESA-N
MW389.45 g/mol
LogP2.91
Rot. Bonds7

About [2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl] 2-[(S)-methylsulfinyl]benzoate

[2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl] 2-[(S)-methylsulfinyl]benzoate (PubChem CID 11927485) has the molecular formula C20H20FNO4S and a molecular weight of 389.45 g/mol. Its IUPAC name is [2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl] 2-[(S)-methylsulfinyl]benzoate.

Molecular Properties

Compound Name[2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl] 2-[(S)-methylsulfinyl]benzoate
PubChem CID11927485
Molecular FormulaC20H20FNO4S
Molecular Weight389.45 g/mol
Exact Mass389.11
IUPAC Name[2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl] 2-[(S)-methylsulfinyl]benzoate
SMILESC[S@](=O)c1ccccc1C(=O)OCC(=O)N(Cc1ccccc1F)C1CC1
InChIInChI=1S/C20H20FNO4S/c1-27(25)18-9-5-3-7-16(18)20(24)26-13-19(23)22(15-10-11-15)12-14-6-2-4-8-17(14)21/h2-9,15H,10-13H2,1H3/t27-/m0/s1
InChIKeyLKHSRFAYEKTQLX-MHZLTWQESA-N
XLogP2.91
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl] 2-hydroxy-4-methoxybenzoate
CID 9406115
[2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 47009853
[2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 8577346
[2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl] 2-amino-4-nitrobenzoate
CID 8808704
[2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate
CID 8559808
N-cyclopropyl-2-(4-ethoxyphenoxy)-N-[(2-fluorophenyl)methyl]acetamide
CID 134013750
2-amino-N-cyclopropyl-N-[(2-fluorophenyl)methyl]acetamide;hydrochloride
CID 119272337
2-[2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethoxy]-N-phenylbenzamide
CID 9018501
N-cyclopropyl-N-[(2-fluorophenyl)methyl]butanamide
CID 60666172
[2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate
CID 18103051
4-amino-N-cyclopropyl-N-[(2-fluorophenyl)methyl]butanamide
CID 54869271
N-cyclopropyl-2-ethoxy-N-[(2-fluorophenyl)methyl]benzamide
CID 55391046

Frequently Asked Questions

What is the IUPAC name of [2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl] 2-[(S)-methylsulfinyl]benzoate?
The IUPAC name of [2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl] 2-[(S)-methylsulfinyl]benzoate (CID 11927485) is [2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl] 2-[(S)-methylsulfinyl]benzoate.
What is the SMILES notation for [2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl] 2-[(S)-methylsulfinyl]benzoate?
The canonical SMILES for [2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl] 2-[(S)-methylsulfinyl]benzoate is C[S@](=O)c1ccccc1C(=O)OCC(=O)N(Cc1ccccc1F)C1CC1.
What is the InChIKey of [2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl] 2-[(S)-methylsulfinyl]benzoate?
The InChIKey is LKHSRFAYEKTQLX-MHZLTWQESA-N. The full InChI is InChI=1S/C20H20FNO4S/c1-27(25)18-9-5-3-7-16(18)20(24)26-13-19(23)22(15-10-11-15)12-14-6-2-4-8-17(14)21/h2-9,15H,10-13H2,1H3/t27-/m0/s1.
What are the key properties of [2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl] 2-[(S)-methylsulfinyl]benzoate?
[2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl] 2-[(S)-methylsulfinyl]benzoate has a molecular weight of 389.45 g/mol, XLogP of 2.91, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl] 2-[(S)-methylsulfinyl]benzoate is sourced from PubChem (CID 11927485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).