3-[[4-[[4-fluoro-3-(trifluoromethyl)phenyl]sulfamoylmethyl]benzoyl]amino]propanoic acid

C18H16F4N2O5S — CID 19763992

IUPAC3-[[4-[[4-fluoro-3-(trifluoromethyl)phenyl]sulfamoylmethyl]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(CS(=O)(=O)Nc2ccc(F)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C18H16F4N2O5S/c19-15-6-5-13(9-14(15)18(20,21)22)24-30(28,29)10-11-1-3-12(4-2-11)17(27)23-8-7-16(25)26/h1-6,9,24H,7-8,10H2,(H,23,27)(H,25,26)
InChIKeyCZAGAZZCHRUUNX-UHFFFAOYSA-N
MW448.39 g/mol
LogP2.99
Rot. Bonds8

About 3-[[4-[[4-fluoro-3-(trifluoromethyl)phenyl]sulfamoylmethyl]benzoyl]amino]propanoic acid

3-[[4-[[4-fluoro-3-(trifluoromethyl)phenyl]sulfamoylmethyl]benzoyl]amino]propanoic acid (PubChem CID 19763992) has the molecular formula C18H16F4N2O5S and a molecular weight of 448.39 g/mol. Its IUPAC name is 3-[[4-[[4-fluoro-3-(trifluoromethyl)phenyl]sulfamoylmethyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[[4-fluoro-3-(trifluoromethyl)phenyl]sulfamoylmethyl]benzoyl]amino]propanoic acid
PubChem CID19763992
Molecular FormulaC18H16F4N2O5S
Molecular Weight448.39 g/mol
Exact Mass448.07
IUPAC Name3-[[4-[[4-fluoro-3-(trifluoromethyl)phenyl]sulfamoylmethyl]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(CS(=O)(=O)Nc2ccc(F)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C18H16F4N2O5S/c19-15-6-5-13(9-14(15)18(20,21)22)24-30(28,29)10-11-1-3-12(4-2-11)17(27)23-8-7-16(25)26/h1-6,9,24H,7-8,10H2,(H,23,27)(H,25,26)
InChIKeyCZAGAZZCHRUUNX-UHFFFAOYSA-N
XLogP2.99
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.39
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[4-[[4-fluoro-3-(trifluoromethyl)phenyl]sulfamoylmethyl]benzoyl]amino]acetic acid
CID 19764014
3-[4-fluoro-3-(trifluoromethyl)anilino]propanoic acid
CID 61228436
N-[2-(carbamoylamino)ethyl]-4-fluoro-3-(trifluoromethyl)benzamide
CID 78993906
N-[4-amino-3-(trifluoromethyl)phenyl]-1-phenylmethanesulfonamide
CID 16776379
4-fluoro-N-(2-oxopropyl)-3-(trifluoromethyl)benzamide
CID 64996833
2-[[4-[[4-fluoro-3-(trifluoromethyl)phenyl]sulfamoyl]benzoyl]amino]propanoic acid
CID 15676596
4-fluoro-N-[4-methyl-3-(trifluoromethyl)phenyl]-3-(trifluoromethyl)benzamide
CID 118641910
4-acetyl-N-[4-fluoro-3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 3694127
3-[[4-[2-[2-fluoro-5-[4-(trifluoromethyl)phenyl]phenyl]propyl]benzoyl]amino]propanoic acid
CID 11852647
methyl 2-[[4-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]benzoyl]amino]acetate
CID 60596590
3-[[4-(methylamino)benzoyl]amino]propanoic acid
CID 119092205
3-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2-hydroxypropanoic acid
CID 66165014

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[4-fluoro-3-(trifluoromethyl)phenyl]sulfamoylmethyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[[4-fluoro-3-(trifluoromethyl)phenyl]sulfamoylmethyl]benzoyl]amino]propanoic acid (CID 19763992) is 3-[[4-[[4-fluoro-3-(trifluoromethyl)phenyl]sulfamoylmethyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[[4-fluoro-3-(trifluoromethyl)phenyl]sulfamoylmethyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[[4-fluoro-3-(trifluoromethyl)phenyl]sulfamoylmethyl]benzoyl]amino]propanoic acid is O=C(O)CCNC(=O)c1ccc(CS(=O)(=O)Nc2ccc(F)c(C(F)(F)F)c2)cc1.
What is the InChIKey of 3-[[4-[[4-fluoro-3-(trifluoromethyl)phenyl]sulfamoylmethyl]benzoyl]amino]propanoic acid?
The InChIKey is CZAGAZZCHRUUNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F4N2O5S/c19-15-6-5-13(9-14(15)18(20,21)22)24-30(28,29)10-11-1-3-12(4-2-11)17(27)23-8-7-16(25)26/h1-6,9,24H,7-8,10H2,(H,23,27)(H,25,26).
What are the key properties of 3-[[4-[[4-fluoro-3-(trifluoromethyl)phenyl]sulfamoylmethyl]benzoyl]amino]propanoic acid?
3-[[4-[[4-fluoro-3-(trifluoromethyl)phenyl]sulfamoylmethyl]benzoyl]amino]propanoic acid has a molecular weight of 448.39 g/mol, XLogP of 2.99, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[4-fluoro-3-(trifluoromethyl)phenyl]sulfamoylmethyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 19763992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).