4-[ethyl-[ethyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]sulfamoyl]-2,3-dihydro-1H-indene-2-carboxylic acid

C22H25F3N2O5S — CID 69240272

IUPAC4-[ethyl-[ethyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]sulfamoyl]-2,3-dihydro-1H-indene-2-carboxylic acid
SMILESCCN(Cc1ccc(OC(F)(F)F)cc1)N(CC)S(=O)(=O)c1cccc2c1CC(C(=O)O)C2
InChIInChI=1S/C22H25F3N2O5S/c1-3-26(14-15-8-10-18(11-9-15)32-22(23,24)25)27(4-2)33(30,31)20-7-5-6-16-12-17(21(28)29)13-19(16)20/h5-11,17H,3-4,12-14H2,1-2H3,(H,28,29)
InChIKeyYJTMENRGJLEIHN-UHFFFAOYSA-N
MW486.51 g/mol
LogP3.83
Rot. Bonds9

About 4-[ethyl-[ethyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]sulfamoyl]-2,3-dihydro-1H-indene-2-carboxylic acid

4-[ethyl-[ethyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]sulfamoyl]-2,3-dihydro-1H-indene-2-carboxylic acid (PubChem CID 69240272) has the molecular formula C22H25F3N2O5S and a molecular weight of 486.51 g/mol. Its IUPAC name is 4-[ethyl-[ethyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]sulfamoyl]-2,3-dihydro-1H-indene-2-carboxylic acid.

Molecular Properties

Compound Name4-[ethyl-[ethyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]sulfamoyl]-2,3-dihydro-1H-indene-2-carboxylic acid
PubChem CID69240272
Molecular FormulaC22H25F3N2O5S
Molecular Weight486.51 g/mol
Exact Mass486.14
IUPAC Name4-[ethyl-[ethyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]sulfamoyl]-2,3-dihydro-1H-indene-2-carboxylic acid
SMILESCCN(Cc1ccc(OC(F)(F)F)cc1)N(CC)S(=O)(=O)c1cccc2c1CC(C(=O)O)C2
InChIInChI=1S/C22H25F3N2O5S/c1-3-26(14-15-8-10-18(11-9-15)32-22(23,24)25)27(4-2)33(30,31)20-7-5-6-16-12-17(21(28)29)13-19(16)20/h5-11,17H,3-4,12-14H2,1-2H3,(H,28,29)
InChIKeyYJTMENRGJLEIHN-UHFFFAOYSA-N
XLogP3.83
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.51
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[ethyl-[pentyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]sulfamoyl]-2,3-dihydro-1H-indene-2-carboxylic acid
CID 69240560
(2S)-4-[(2S,6R)-2,6-dimethyl-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]sulfonyl-2,3-dihydro-1H-indene-2-carboxylic acid;4-methylbenzenesulfonic acid
CID 24860571
4-[methyl-[[4-(trifluoromethoxy)phenyl]methyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 120672619
N-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide
CID 52569662
N-cyclopropyl-2-[methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]acetamide
CID 51076389
5-(dimethylsulfamoyl)-N-methyl-2-pyrrolidin-1-yl-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide
CID 37491987
N-benzyl-N-cyclopropyl-4-(trifluoromethoxy)benzenesulfonamide
CID 24663515
N-benzyl-N-propyl-4-(trifluoromethoxy)benzamide
CID 71026261
5-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 46109570
4-[(6-fluoro-3-methylimidazo[1,2-a]pyridin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzoic acid
CID 67953944
N-methyl-1-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydroisochromene-3-carboxamide
CID 43057959
4-[(4-cyclohexylphenyl)methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]benzoic acid
CID 67485718

Frequently Asked Questions

What is the IUPAC name of 4-[ethyl-[ethyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]sulfamoyl]-2,3-dihydro-1H-indene-2-carboxylic acid?
The IUPAC name of 4-[ethyl-[ethyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]sulfamoyl]-2,3-dihydro-1H-indene-2-carboxylic acid (CID 69240272) is 4-[ethyl-[ethyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]sulfamoyl]-2,3-dihydro-1H-indene-2-carboxylic acid.
What is the SMILES notation for 4-[ethyl-[ethyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]sulfamoyl]-2,3-dihydro-1H-indene-2-carboxylic acid?
The canonical SMILES for 4-[ethyl-[ethyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]sulfamoyl]-2,3-dihydro-1H-indene-2-carboxylic acid is CCN(Cc1ccc(OC(F)(F)F)cc1)N(CC)S(=O)(=O)c1cccc2c1CC(C(=O)O)C2.
What is the InChIKey of 4-[ethyl-[ethyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]sulfamoyl]-2,3-dihydro-1H-indene-2-carboxylic acid?
The InChIKey is YJTMENRGJLEIHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N2O5S/c1-3-26(14-15-8-10-18(11-9-15)32-22(23,24)25)27(4-2)33(30,31)20-7-5-6-16-12-17(21(28)29)13-19(16)20/h5-11,17H,3-4,12-14H2,1-2H3,(H,28,29).
What are the key properties of 4-[ethyl-[ethyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]sulfamoyl]-2,3-dihydro-1H-indene-2-carboxylic acid?
4-[ethyl-[ethyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]sulfamoyl]-2,3-dihydro-1H-indene-2-carboxylic acid has a molecular weight of 486.51 g/mol, XLogP of 3.83, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[ethyl-[ethyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]sulfamoyl]-2,3-dihydro-1H-indene-2-carboxylic acid is sourced from PubChem (CID 69240272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).