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

C25H31F3N2O5S — CID 69240560

IUPAC4-[ethyl-[pentyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]sulfamoyl]-2,3-dihydro-1H-indene-2-carboxylic acid
SMILESCCCCCN(Cc1ccc(OC(F)(F)F)cc1)N(CC)S(=O)(=O)c1cccc2c1CC(C(=O)O)C2
InChIInChI=1S/C25H31F3N2O5S/c1-3-5-6-14-29(17-18-10-12-21(13-11-18)35-25(26,27)28)30(4-2)36(33,34)23-9-7-8-19-15-20(24(31)32)16-22(19)23/h7-13,20H,3-6,14-17H2,1-2H3,(H,31,32)
InChIKeyYXUXVUWPLWQHTE-UHFFFAOYSA-N
MW528.59 g/mol
LogP5.00
Rot. Bonds12

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

4-[ethyl-[pentyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]sulfamoyl]-2,3-dihydro-1H-indene-2-carboxylic acid (PubChem CID 69240560) has the molecular formula C25H31F3N2O5S and a molecular weight of 528.59 g/mol. Its IUPAC name is 4-[ethyl-[pentyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]sulfamoyl]-2,3-dihydro-1H-indene-2-carboxylic acid.

Molecular Properties

Compound Name4-[ethyl-[pentyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]sulfamoyl]-2,3-dihydro-1H-indene-2-carboxylic acid
PubChem CID69240560
Molecular FormulaC25H31F3N2O5S
Molecular Weight528.59 g/mol
Exact Mass528.19
IUPAC Name4-[ethyl-[pentyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]sulfamoyl]-2,3-dihydro-1H-indene-2-carboxylic acid
SMILESCCCCCN(Cc1ccc(OC(F)(F)F)cc1)N(CC)S(=O)(=O)c1cccc2c1CC(C(=O)O)C2
InChIInChI=1S/C25H31F3N2O5S/c1-3-5-6-14-29(17-18-10-12-21(13-11-18)35-25(26,27)28)30(4-2)36(33,34)23-9-7-8-19-15-20(24(31)32)16-22(19)23/h7-13,20H,3-6,14-17H2,1-2H3,(H,31,32)
InChIKeyYXUXVUWPLWQHTE-UHFFFAOYSA-N
XLogP5.00
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.59
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[ethyl-[ethyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]sulfamoyl]-2,3-dihydro-1H-indene-2-carboxylic acid
CID 69240272
(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
butane;ethane;4-[2-[pentyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]ethylamino]sulfanyl-2,3-dihydro-1H-indene-2-carbaldehyde
CID 143445710
4-[methyl-[[4-(trifluoromethoxy)phenyl]methyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 120672619
N-benzyl-N-propyl-4-(trifluoromethoxy)benzamide
CID 71026261
N-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide
CID 52569662
N-butyl-N-propyl-4-(trifluoromethoxy)benzenesulfonamide
CID 71107488
[4-(trifluoromethoxy)phenyl] 4-[4-(4-pentylcyclohexyl)butyl]benzoate
CID 54180213
2-methyl-2-[4-[3-[naphthalen-2-ylsulfonyl(pentyl)amino]propyl]phenoxy]propanoic acid
CID 58713380
N-prop-2-ynyl-N-[[4-(trifluoromethoxy)phenyl]methyl]propan-1-amine
CID 87520664
N-cyclopropyl-2-[methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]acetamide
CID 51076389
3-[benzyl-[4-(trifluoromethoxy)phenyl]sulfonylamino]propanamide
CID 24555949

Frequently Asked Questions

What is the IUPAC name of 4-[ethyl-[pentyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]sulfamoyl]-2,3-dihydro-1H-indene-2-carboxylic acid?
The IUPAC name of 4-[ethyl-[pentyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]sulfamoyl]-2,3-dihydro-1H-indene-2-carboxylic acid (CID 69240560) is 4-[ethyl-[pentyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]sulfamoyl]-2,3-dihydro-1H-indene-2-carboxylic acid.
What is the SMILES notation for 4-[ethyl-[pentyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]sulfamoyl]-2,3-dihydro-1H-indene-2-carboxylic acid?
The canonical SMILES for 4-[ethyl-[pentyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]sulfamoyl]-2,3-dihydro-1H-indene-2-carboxylic acid is CCCCCN(Cc1ccc(OC(F)(F)F)cc1)N(CC)S(=O)(=O)c1cccc2c1CC(C(=O)O)C2.
What is the InChIKey of 4-[ethyl-[pentyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]sulfamoyl]-2,3-dihydro-1H-indene-2-carboxylic acid?
The InChIKey is YXUXVUWPLWQHTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3N2O5S/c1-3-5-6-14-29(17-18-10-12-21(13-11-18)35-25(26,27)28)30(4-2)36(33,34)23-9-7-8-19-15-20(24(31)32)16-22(19)23/h7-13,20H,3-6,14-17H2,1-2H3,(H,31,32).
What are the key properties of 4-[ethyl-[pentyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]sulfamoyl]-2,3-dihydro-1H-indene-2-carboxylic acid?
4-[ethyl-[pentyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]sulfamoyl]-2,3-dihydro-1H-indene-2-carboxylic acid has a molecular weight of 528.59 g/mol, XLogP of 5.00, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[ethyl-[pentyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]sulfamoyl]-2,3-dihydro-1H-indene-2-carboxylic acid is sourced from PubChem (CID 69240560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).