3-[3-(benzylamino)-2,5,6-trifluoro-4-sulfamoylphenyl]sulfanyl-2-methylpropanoic acid

C17H17F3N2O4S2 — CID 130436232

IUPAC3-[3-(benzylamino)-2,5,6-trifluoro-4-sulfamoylphenyl]sulfanyl-2-methylpropanoic acid
SMILESCC(CSc1c(F)c(F)c(S(N)(=O)=O)c(NCc2ccccc2)c1F)C(=O)O
InChIInChI=1S/C17H17F3N2O4S2/c1-9(17(23)24)8-27-15-11(18)12(19)16(28(21,25)26)14(13(15)20)22-7-10-5-3-2-4-6-10/h2-6,9,22H,7-8H2,1H3,(H,23,24)(H2,21,25,26)
InChIKeyNVJIZKBFICKUNH-UHFFFAOYSA-N
MW434.46 g/mol
LogP3.18
Rot. Bonds8

About 3-[3-(benzylamino)-2,5,6-trifluoro-4-sulfamoylphenyl]sulfanyl-2-methylpropanoic acid

3-[3-(benzylamino)-2,5,6-trifluoro-4-sulfamoylphenyl]sulfanyl-2-methylpropanoic acid (PubChem CID 130436232) has the molecular formula C17H17F3N2O4S2 and a molecular weight of 434.46 g/mol. Its IUPAC name is 3-[3-(benzylamino)-2,5,6-trifluoro-4-sulfamoylphenyl]sulfanyl-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[3-(benzylamino)-2,5,6-trifluoro-4-sulfamoylphenyl]sulfanyl-2-methylpropanoic acid
PubChem CID130436232
Molecular FormulaC17H17F3N2O4S2
Molecular Weight434.46 g/mol
Exact Mass434.06
IUPAC Name3-[3-(benzylamino)-2,5,6-trifluoro-4-sulfamoylphenyl]sulfanyl-2-methylpropanoic acid
SMILESCC(CSc1c(F)c(F)c(S(N)(=O)=O)c(NCc2ccccc2)c1F)C(=O)O
InChIInChI=1S/C17H17F3N2O4S2/c1-9(17(23)24)8-27-15-11(18)12(19)16(28(21,25)26)14(13(15)20)22-7-10-5-3-2-4-6-10/h2-6,9,22H,7-8H2,1H3,(H,23,24)(H2,21,25,26)
InChIKeyNVJIZKBFICKUNH-UHFFFAOYSA-N
XLogP3.18
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.46
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-methyl-3-(2,3,4,5,6-pentafluorophenyl)sulfanylpropanoic acid
CID 64916530
3-[4-(benzylamino)phenyl]-2-methylpropanoic acid
CID 54156603
2,3,6-trifluoro-5-[[(1R,2R)-2-hydroxy-1,2-diphenylethyl]amino]-4-(2-phenylethylsulfonyl)benzenesulfonamide
CID 118377776
4-(benzylamino)-2,3,5,6-tetrafluorobenzoic acid
CID 139501612
methyl 2-methyl-3-(2-methylsulfonylphenyl)sulfanylpropanoate
CID 66114446
2-methyl-3-(2-phenylethylsulfanyl)propanoic acid
CID 64916880
ethane;2-methyl-3-phenylpropanoic acid
CID 90856303
calcium 2-methyl-3-phenylpropanoic acid
CID 51348696
2-(2-methylsulfonylanilino)-3-phenylpropanoic acid
CID 70086717
2-(2-sulfamoylphenyl)sulfanylpropanoic acid
CID 43454192
5-(benzylamino)-2-methyl-5-oxopentanoic acid
CID 112515547
2,3,5-trifluoro-4-(2-phenylethylsulfanyl)benzenesulfonamide
CID 144609504

Frequently Asked Questions

What is the IUPAC name of 3-[3-(benzylamino)-2,5,6-trifluoro-4-sulfamoylphenyl]sulfanyl-2-methylpropanoic acid?
The IUPAC name of 3-[3-(benzylamino)-2,5,6-trifluoro-4-sulfamoylphenyl]sulfanyl-2-methylpropanoic acid (CID 130436232) is 3-[3-(benzylamino)-2,5,6-trifluoro-4-sulfamoylphenyl]sulfanyl-2-methylpropanoic acid.
What is the SMILES notation for 3-[3-(benzylamino)-2,5,6-trifluoro-4-sulfamoylphenyl]sulfanyl-2-methylpropanoic acid?
The canonical SMILES for 3-[3-(benzylamino)-2,5,6-trifluoro-4-sulfamoylphenyl]sulfanyl-2-methylpropanoic acid is CC(CSc1c(F)c(F)c(S(N)(=O)=O)c(NCc2ccccc2)c1F)C(=O)O.
What is the InChIKey of 3-[3-(benzylamino)-2,5,6-trifluoro-4-sulfamoylphenyl]sulfanyl-2-methylpropanoic acid?
The InChIKey is NVJIZKBFICKUNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N2O4S2/c1-9(17(23)24)8-27-15-11(18)12(19)16(28(21,25)26)14(13(15)20)22-7-10-5-3-2-4-6-10/h2-6,9,22H,7-8H2,1H3,(H,23,24)(H2,21,25,26).
What are the key properties of 3-[3-(benzylamino)-2,5,6-trifluoro-4-sulfamoylphenyl]sulfanyl-2-methylpropanoic acid?
3-[3-(benzylamino)-2,5,6-trifluoro-4-sulfamoylphenyl]sulfanyl-2-methylpropanoic acid has a molecular weight of 434.46 g/mol, XLogP of 3.18, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(benzylamino)-2,5,6-trifluoro-4-sulfamoylphenyl]sulfanyl-2-methylpropanoic acid is sourced from PubChem (CID 130436232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).