sodium (2S)-2-[(4-fluorophenyl)sulfonylamino]-3-phenylpropanoate

C15H13FNNaO4S — CID 139844001

IUPACsodium (2S)-2-[(4-fluorophenyl)sulfonylamino]-3-phenylpropanoate
SMILESO=C([O-])[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(F)cc1.[Na+]
InChIInChI=1S/C15H14FNO4S.Na/c16-12-6-8-13(9-7-12)22(20,21)17-14(15(18)19)10-11-4-2-1-3-5-11;/h1-9,14,17H,10H2,(H,18,19);/q;+1/p-1/t14-;/m0./s1
InChIKeyMNCUGDKWCMKGTF-UQKRIMTDSA-M
MW345.33 g/mol
LogP-2.53
Rot. Bonds6

About sodium (2S)-2-[(4-fluorophenyl)sulfonylamino]-3-phenylpropanoate

sodium (2S)-2-[(4-fluorophenyl)sulfonylamino]-3-phenylpropanoate (PubChem CID 139844001) has the molecular formula C15H13FNNaO4S and a molecular weight of 345.33 g/mol. Its IUPAC name is sodium (2S)-2-[(4-fluorophenyl)sulfonylamino]-3-phenylpropanoate.

Molecular Properties

Compound Namesodium (2S)-2-[(4-fluorophenyl)sulfonylamino]-3-phenylpropanoate
PubChem CID139844001
Molecular FormulaC15H13FNNaO4S
Molecular Weight345.33 g/mol
Exact Mass345.04
IUPAC Namesodium (2S)-2-[(4-fluorophenyl)sulfonylamino]-3-phenylpropanoate
SMILESO=C([O-])[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(F)cc1.[Na+]
InChIInChI=1S/C15H14FNO4S.Na/c16-12-6-8-13(9-7-12)22(20,21)17-14(15(18)19)10-11-4-2-1-3-5-11;/h1-9,14,17H,10H2,(H,18,19);/q;+1/p-1/t14-;/m0./s1
InChIKeyMNCUGDKWCMKGTF-UQKRIMTDSA-M
XLogP-2.53
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.33
LogP ≤ 5-2.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(4-aminophenyl)sulfonylamino]-3-phenylpropanoate
CID 6942145
(2R)-2-[(2,4-difluorophenyl)sulfonylamino]-3-phenylpropanoate
CID 2123699
(2S)-N-(4-fluorophenyl)-2-[(4-fluorophenyl)sulfonylamino]-3-phenylpropanamide
CID 28540814
(2R)-2-[(4-fluorophenyl)sulfonylamino]-N-methyl-3-phenylpropanamide
CID 28540532
(2S)-2-[(4-fluorophenyl)sulfonylamino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 28540557
(2S)-N-(4-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 1208444
(2R)-N-(4-chlorophenyl)-2-[(4-fluorophenyl)sulfonylamino]-3-phenylpropanamide
CID 28540829
2-[(3,4-dimethylphenyl)sulfonylamino]-3-phenylpropanoate
CID 4984236
(2S)-N-(3,4-difluorophenyl)-2-[(4-fluorophenyl)sulfonylamino]-3-phenylpropanamide
CID 28541415
(2S)-N-cyclooctyl-2-[(4-fluorophenyl)sulfonylamino]-3-phenylpropanamide
CID 28541243
(2S)-2-[(4-fluorophenyl)sulfonylamino]-N-(2-methylphenyl)-3-phenylpropanamide
CID 28540720
2-[(4-fluorophenyl)sulfonylamino]-N-heptyl-3-phenylpropanamide
CID 20967531

Frequently Asked Questions

What is the IUPAC name of sodium (2S)-2-[(4-fluorophenyl)sulfonylamino]-3-phenylpropanoate?
The IUPAC name of sodium (2S)-2-[(4-fluorophenyl)sulfonylamino]-3-phenylpropanoate (CID 139844001) is sodium (2S)-2-[(4-fluorophenyl)sulfonylamino]-3-phenylpropanoate.
What is the SMILES notation for sodium (2S)-2-[(4-fluorophenyl)sulfonylamino]-3-phenylpropanoate?
The canonical SMILES for sodium (2S)-2-[(4-fluorophenyl)sulfonylamino]-3-phenylpropanoate is O=C([O-])[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(F)cc1.[Na+].
What is the InChIKey of sodium (2S)-2-[(4-fluorophenyl)sulfonylamino]-3-phenylpropanoate?
The InChIKey is MNCUGDKWCMKGTF-UQKRIMTDSA-M. The full InChI is InChI=1S/C15H14FNO4S.Na/c16-12-6-8-13(9-7-12)22(20,21)17-14(15(18)19)10-11-4-2-1-3-5-11;/h1-9,14,17H,10H2,(H,18,19);/q;+1/p-1/t14-;/m0./s1.
What are the key properties of sodium (2S)-2-[(4-fluorophenyl)sulfonylamino]-3-phenylpropanoate?
sodium (2S)-2-[(4-fluorophenyl)sulfonylamino]-3-phenylpropanoate has a molecular weight of 345.33 g/mol, XLogP of -2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2S)-2-[(4-fluorophenyl)sulfonylamino]-3-phenylpropanoate is sourced from PubChem (CID 139844001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).