4-[[2-[4-(difluoromethylsulfonyl)phenyl]acetyl]amino]butanoic acid

C13H15F2NO5S — CID 119352372

IUPAC4-[[2-[4-(difluoromethylsulfonyl)phenyl]acetyl]amino]butanoic acid
SMILESO=C(O)CCCNC(=O)Cc1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C13H15F2NO5S/c14-13(15)22(20,21)10-5-3-9(4-6-10)8-11(17)16-7-1-2-12(18)19/h3-6,13H,1-2,7-8H2,(H,16,17)(H,18,19)
InChIKeySCCAZODTFOBJMV-UHFFFAOYSA-N
MW335.33 g/mol
LogP1.21
Rot. Bonds8

About 4-[[2-[4-(difluoromethylsulfonyl)phenyl]acetyl]amino]butanoic acid

4-[[2-[4-(difluoromethylsulfonyl)phenyl]acetyl]amino]butanoic acid (PubChem CID 119352372) has the molecular formula C13H15F2NO5S and a molecular weight of 335.33 g/mol. Its IUPAC name is 4-[[2-[4-(difluoromethylsulfonyl)phenyl]acetyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[2-[4-(difluoromethylsulfonyl)phenyl]acetyl]amino]butanoic acid
PubChem CID119352372
Molecular FormulaC13H15F2NO5S
Molecular Weight335.33 g/mol
Exact Mass335.06
IUPAC Name4-[[2-[4-(difluoromethylsulfonyl)phenyl]acetyl]amino]butanoic acid
SMILESO=C(O)CCCNC(=O)Cc1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C13H15F2NO5S/c14-13(15)22(20,21)10-5-3-9(4-6-10)8-11(17)16-7-1-2-12(18)19/h3-6,13H,1-2,7-8H2,(H,16,17)(H,18,19)
InChIKeySCCAZODTFOBJMV-UHFFFAOYSA-N
XLogP1.21
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.33
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[[2-[4-(difluoromethylsulfonyl)phenyl]acetyl]amino]acetic acid
CID 119349957
N-[2-(cycloheptylamino)ethyl]-2-[4-(difluoromethylsulfonyl)phenyl]acetamide;hydrochloride
CID 119620018
6-[[2-(4-fluorophenyl)acetyl]amino]hexanoic acid
CID 16793042
N-(2-amino-2-ethylbutyl)-2-[4-(difluoromethylsulfonyl)phenyl]acetamide
CID 119641229
6-[[2-[4-(difluoromethoxy)phenyl]acetyl]amino]hexanoic acid
CID 119220006
4-(difluoromethylsulfonyl)-N-(3-phenylpropyl)benzamide
CID 2446042
methyl 4-[[4-(difluoromethylsulfonyl)benzoyl]amino]butanoate
CID 9404633
5-[[2-(4-ethylphenyl)acetyl]amino]pentanoic acid
CID 119235222
2-[4-(difluoromethylsulfonyl)phenyl]-1-phenylethanone
CID 63199057
7-[[2-(4-bromophenyl)acetyl]amino]heptanoic acid
CID 24702414
(2R)-2-[[2-[4-(difluoromethylsulfonyl)phenyl]acetyl]amino]-4-methylpentanoic acid
CID 119363039
2-[4-(difluoromethylsulfonyl)phenyl]-N-(pyrrolidin-2-ylmethyl)acetamide
CID 119511600

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[4-(difluoromethylsulfonyl)phenyl]acetyl]amino]butanoic acid?
The IUPAC name of 4-[[2-[4-(difluoromethylsulfonyl)phenyl]acetyl]amino]butanoic acid (CID 119352372) is 4-[[2-[4-(difluoromethylsulfonyl)phenyl]acetyl]amino]butanoic acid.
What is the SMILES notation for 4-[[2-[4-(difluoromethylsulfonyl)phenyl]acetyl]amino]butanoic acid?
The canonical SMILES for 4-[[2-[4-(difluoromethylsulfonyl)phenyl]acetyl]amino]butanoic acid is O=C(O)CCCNC(=O)Cc1ccc(S(=O)(=O)C(F)F)cc1.
What is the InChIKey of 4-[[2-[4-(difluoromethylsulfonyl)phenyl]acetyl]amino]butanoic acid?
The InChIKey is SCCAZODTFOBJMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2NO5S/c14-13(15)22(20,21)10-5-3-9(4-6-10)8-11(17)16-7-1-2-12(18)19/h3-6,13H,1-2,7-8H2,(H,16,17)(H,18,19).
What are the key properties of 4-[[2-[4-(difluoromethylsulfonyl)phenyl]acetyl]amino]butanoic acid?
4-[[2-[4-(difluoromethylsulfonyl)phenyl]acetyl]amino]butanoic acid has a molecular weight of 335.33 g/mol, XLogP of 1.21, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[4-(difluoromethylsulfonyl)phenyl]acetyl]amino]butanoic acid is sourced from PubChem (CID 119352372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).