4-[[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetyl]amino]butanoic acid

C13H15F3N2O5S — CID 119170505

IUPAC4-[[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetyl]amino]butanoic acid
SMILESO=C(O)CCCNC(=O)CNS(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H15F3N2O5S/c14-13(15,16)9-3-1-4-10(7-9)24(22,23)18-8-11(19)17-6-2-5-12(20)21/h1,3-4,7,18H,2,5-6,8H2,(H,17,19)(H,20,21)
InChIKeyCWXFWKFLAZALQC-UHFFFAOYSA-N
MW368.33 g/mol
LogP0.96
Rot. Bonds8

About 4-[[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetyl]amino]butanoic acid

4-[[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetyl]amino]butanoic acid (PubChem CID 119170505) has the molecular formula C13H15F3N2O5S and a molecular weight of 368.33 g/mol. Its IUPAC name is 4-[[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetyl]amino]butanoic acid
PubChem CID119170505
Molecular FormulaC13H15F3N2O5S
Molecular Weight368.33 g/mol
Exact Mass368.07
IUPAC Name4-[[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetyl]amino]butanoic acid
SMILESO=C(O)CCCNC(=O)CNS(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H15F3N2O5S/c14-13(15,16)9-3-1-4-10(7-9)24(22,23)18-8-11(19)17-6-2-5-12(20)21/h1,3-4,7,18H,2,5-6,8H2,(H,17,19)(H,20,21)
InChIKeyCWXFWKFLAZALQC-UHFFFAOYSA-N
XLogP0.96
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.33
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoylamino]acetic acid
CID 119350481
N-(2-ethylsulfonylethyl)-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide
CID 56550783
N-[2-(ethylamino)ethyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide
CID 119509116
N-[2-(2,6-difluorophenyl)ethyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide
CID 56549006
N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide
CID 55547144
N-[3-(4-methoxyphenyl)propyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide
CID 56548668
N-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide
CID 9302241
N-[3-(methylamino)propyl]-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanamide;hydrochloride
CID 119433256
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide
CID 78780752
N-[4-(4-methylpiperidin-1-yl)butyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide
CID 56548903
N-[2-(methylamino)ethyl]-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanamide;hydrochloride
CID 119503433
N-[3-(1,3-benzothiazol-2-yl)propyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide
CID 55520288

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetyl]amino]butanoic acid?
The IUPAC name of 4-[[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetyl]amino]butanoic acid (CID 119170505) is 4-[[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetyl]amino]butanoic acid.
What is the SMILES notation for 4-[[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetyl]amino]butanoic acid?
The canonical SMILES for 4-[[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetyl]amino]butanoic acid is O=C(O)CCCNC(=O)CNS(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 4-[[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetyl]amino]butanoic acid?
The InChIKey is CWXFWKFLAZALQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O5S/c14-13(15,16)9-3-1-4-10(7-9)24(22,23)18-8-11(19)17-6-2-5-12(20)21/h1,3-4,7,18H,2,5-6,8H2,(H,17,19)(H,20,21).
What are the key properties of 4-[[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetyl]amino]butanoic acid?
4-[[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetyl]amino]butanoic acid has a molecular weight of 368.33 g/mol, XLogP of 0.96, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetyl]amino]butanoic acid is sourced from PubChem (CID 119170505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).