methyl (2S)-2-[cyclopropyl-(3,4-difluorophenyl)sulfonylamino]propanoate

C13H15F2NO4S — CID 95313233

IUPACmethyl (2S)-2-[cyclopropyl-(3,4-difluorophenyl)sulfonylamino]propanoate
SMILESCOC(=O)[C@H](C)N(C1CC1)S(=O)(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C13H15F2NO4S/c1-8(13(17)20-2)16(9-3-4-9)21(18,19)10-5-6-11(14)12(15)7-10/h5-9H,3-4H2,1-2H3/t8-/m0/s1
InChIKeySKVNKZRDTWJRPD-QMMMGPOBSA-N
MW319.33 g/mol
LogP1.68
Rot. Bonds5

About methyl (2S)-2-[cyclopropyl-(3,4-difluorophenyl)sulfonylamino]propanoate

methyl (2S)-2-[cyclopropyl-(3,4-difluorophenyl)sulfonylamino]propanoate (PubChem CID 95313233) has the molecular formula C13H15F2NO4S and a molecular weight of 319.33 g/mol. Its IUPAC name is methyl (2S)-2-[cyclopropyl-(3,4-difluorophenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[cyclopropyl-(3,4-difluorophenyl)sulfonylamino]propanoate
PubChem CID95313233
Molecular FormulaC13H15F2NO4S
Molecular Weight319.33 g/mol
Exact Mass319.07
IUPAC Namemethyl (2S)-2-[cyclopropyl-(3,4-difluorophenyl)sulfonylamino]propanoate
SMILESCOC(=O)[C@H](C)N(C1CC1)S(=O)(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C13H15F2NO4S/c1-8(13(17)20-2)16(9-3-4-9)21(18,19)10-5-6-11(14)12(15)7-10/h5-9H,3-4H2,1-2H3/t8-/m0/s1
InChIKeySKVNKZRDTWJRPD-QMMMGPOBSA-N
XLogP1.68
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.33
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[cyclopropyl-(3,4-difluorophenyl)sulfonylamino]propanoate?
The IUPAC name of methyl (2S)-2-[cyclopropyl-(3,4-difluorophenyl)sulfonylamino]propanoate (CID 95313233) is methyl (2S)-2-[cyclopropyl-(3,4-difluorophenyl)sulfonylamino]propanoate.
What is the SMILES notation for methyl (2S)-2-[cyclopropyl-(3,4-difluorophenyl)sulfonylamino]propanoate?
The canonical SMILES for methyl (2S)-2-[cyclopropyl-(3,4-difluorophenyl)sulfonylamino]propanoate is COC(=O)[C@H](C)N(C1CC1)S(=O)(=O)c1ccc(F)c(F)c1.
What is the InChIKey of methyl (2S)-2-[cyclopropyl-(3,4-difluorophenyl)sulfonylamino]propanoate?
The InChIKey is SKVNKZRDTWJRPD-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H15F2NO4S/c1-8(13(17)20-2)16(9-3-4-9)21(18,19)10-5-6-11(14)12(15)7-10/h5-9H,3-4H2,1-2H3/t8-/m0/s1.
What are the key properties of methyl (2S)-2-[cyclopropyl-(3,4-difluorophenyl)sulfonylamino]propanoate?
methyl (2S)-2-[cyclopropyl-(3,4-difluorophenyl)sulfonylamino]propanoate has a molecular weight of 319.33 g/mol, XLogP of 1.68, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[cyclopropyl-(3,4-difluorophenyl)sulfonylamino]propanoate is sourced from PubChem (CID 95313233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).