[(1R)-1-cyanoethyl] (2S)-2-[(4-fluorophenyl)sulfonylamino]propanoate

C12H13FN2O4S — CID 7609271

IUPAC[(1R)-1-cyanoethyl] (2S)-2-[(4-fluorophenyl)sulfonylamino]propanoate
SMILESC[C@H](C#N)OC(=O)[C@H](C)NS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C12H13FN2O4S/c1-8(7-14)19-12(16)9(2)15-20(17,18)11-5-3-10(13)4-6-11/h3-6,8-9,15H,1-2H3/t8-,9+/m1/s1
InChIKeyXDUYYQJTYRXMTP-BDAKNGLRSA-N
MW300.31 g/mol
LogP0.95
Rot. Bonds5

About [(1R)-1-cyanoethyl] (2S)-2-[(4-fluorophenyl)sulfonylamino]propanoate

[(1R)-1-cyanoethyl] (2S)-2-[(4-fluorophenyl)sulfonylamino]propanoate (PubChem CID 7609271) has the molecular formula C12H13FN2O4S and a molecular weight of 300.31 g/mol. Its IUPAC name is [(1R)-1-cyanoethyl] (2S)-2-[(4-fluorophenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name[(1R)-1-cyanoethyl] (2S)-2-[(4-fluorophenyl)sulfonylamino]propanoate
PubChem CID7609271
Molecular FormulaC12H13FN2O4S
Molecular Weight300.31 g/mol
Exact Mass300.06
IUPAC Name[(1R)-1-cyanoethyl] (2S)-2-[(4-fluorophenyl)sulfonylamino]propanoate
SMILESC[C@H](C#N)OC(=O)[C@H](C)NS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C12H13FN2O4S/c1-8(7-14)19-12(16)9(2)15-20(17,18)11-5-3-10(13)4-6-11/h3-6,8-9,15H,1-2H3/t8-,9+/m1/s1
InChIKeyXDUYYQJTYRXMTP-BDAKNGLRSA-N
XLogP0.95
TPSA96.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(1R)-1-cyanoethyl] (2S)-2-[(4-acetylphenyl)sulfonylamino]propanoate
CID 8939367
[(1R)-1-cyanoethyl] (2S)-2-[(4-acetamidophenyl)sulfonylamino]propanoate
CID 8842046
[(2R)-1-amino-1-oxopropan-2-yl] (2S)-2-[(4-fluorophenyl)sulfonylamino]propanoate
CID 7609267
[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] (2S)-2-[(4-fluorophenyl)sulfonylamino]propanoate
CID 8936470
[1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-[(4-fluorophenyl)sulfonylamino]propanoate
CID 42900322
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (2S)-2-[(4-fluorophenyl)sulfonylamino]propanoate
CID 7609248
[1-(3-acetylanilino)-1-oxopropan-2-yl] 2-[(4-fluorophenyl)sulfonylamino]propanoate
CID 42900320
naphthalen-1-ylmethyl (2S)-2-[(4-fluorophenyl)sulfonylamino]propanoate
CID 8936257
[2-(2,6-dimethylanilino)-2-oxoethyl] (2S)-2-[(4-fluorophenyl)sulfonylamino]propanoate
CID 7609014
(2R)-N-ethyl-2-[(4-fluorophenyl)sulfonylamino]propanamide
CID 51424939
(2R)-2-[(4-fluorophenyl)sulfonylamino]-N-(4-sulfamoylphenyl)propanamide
CID 124549106
propan-2-yl (2S)-2-[(3-cyanophenyl)sulfonylamino]propanoate
CID 124588327

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-cyanoethyl] (2S)-2-[(4-fluorophenyl)sulfonylamino]propanoate?
The IUPAC name of [(1R)-1-cyanoethyl] (2S)-2-[(4-fluorophenyl)sulfonylamino]propanoate (CID 7609271) is [(1R)-1-cyanoethyl] (2S)-2-[(4-fluorophenyl)sulfonylamino]propanoate.
What is the SMILES notation for [(1R)-1-cyanoethyl] (2S)-2-[(4-fluorophenyl)sulfonylamino]propanoate?
The canonical SMILES for [(1R)-1-cyanoethyl] (2S)-2-[(4-fluorophenyl)sulfonylamino]propanoate is C[C@H](C#N)OC(=O)[C@H](C)NS(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of [(1R)-1-cyanoethyl] (2S)-2-[(4-fluorophenyl)sulfonylamino]propanoate?
The InChIKey is XDUYYQJTYRXMTP-BDAKNGLRSA-N. The full InChI is InChI=1S/C12H13FN2O4S/c1-8(7-14)19-12(16)9(2)15-20(17,18)11-5-3-10(13)4-6-11/h3-6,8-9,15H,1-2H3/t8-,9+/m1/s1.
What are the key properties of [(1R)-1-cyanoethyl] (2S)-2-[(4-fluorophenyl)sulfonylamino]propanoate?
[(1R)-1-cyanoethyl] (2S)-2-[(4-fluorophenyl)sulfonylamino]propanoate has a molecular weight of 300.31 g/mol, XLogP of 0.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-cyanoethyl] (2S)-2-[(4-fluorophenyl)sulfonylamino]propanoate is sourced from PubChem (CID 7609271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).