[2-(azepan-1-yl)-2-oxoethyl] 4-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentanoate

C21H29F3N2O5S — CID 3973703

IUPAC[2-(azepan-1-yl)-2-oxoethyl] 4-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentanoate
SMILESCC(C)CC(NS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)OCC(=O)N1CCCCCC1
InChIInChI=1S/C21H29F3N2O5S/c1-15(2)12-18(20(28)31-14-19(27)26-10-5-3-4-6-11-26)25-32(29,30)17-9-7-8-16(13-17)21(22,23)24/h7-9,13,15,18,25H,3-6,10-12,14H2,1-2H3
InChIKeyDSIXESHJNWYQJD-UHFFFAOYSA-N
MW478.53 g/mol
LogP3.34
Rot. Bonds8

About [2-(azepan-1-yl)-2-oxoethyl] 4-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentanoate

[2-(azepan-1-yl)-2-oxoethyl] 4-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentanoate (PubChem CID 3973703) has the molecular formula C21H29F3N2O5S and a molecular weight of 478.53 g/mol. Its IUPAC name is [2-(azepan-1-yl)-2-oxoethyl] 4-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentanoate.

Molecular Properties

Compound Name[2-(azepan-1-yl)-2-oxoethyl] 4-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentanoate
PubChem CID3973703
Molecular FormulaC21H29F3N2O5S
Molecular Weight478.53 g/mol
Exact Mass478.17
IUPAC Name[2-(azepan-1-yl)-2-oxoethyl] 4-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentanoate
SMILESCC(C)CC(NS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)OCC(=O)N1CCCCCC1
InChIInChI=1S/C21H29F3N2O5S/c1-15(2)12-18(20(28)31-14-19(27)26-10-5-3-4-6-11-26)25-32(29,30)17-9-7-8-16(13-17)21(22,23)24/h7-9,13,15,18,25H,3-6,10-12,14H2,1-2H3
InChIKeyDSIXESHJNWYQJD-UHFFFAOYSA-N
XLogP3.34
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.53
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-(azepan-1-yl)-2-oxoethyl] 4-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentanoate with MolForge

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Related Compounds

N-[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl]-3-(trifluoromethyl)benzenesulfonamide
CID 51969222
[2-[(3-nitrobenzoyl)amino]-2-oxoethyl] 4-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentanoate
CID 3261312
2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanethioamide
CID 61124235
N-[1-[3-(aminomethyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(trifluoromethyl)benzenesulfonamide
CID 86813747
4-tert-butyl-N-[(2S)-4-methyl-1-oxo-1-pyrrolidin-1-ylpentan-2-yl]benzenesulfonamide
CID 110351459
(2R)-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentanoic acid
CID 104935432
N-methyl-N-[1-[(2R)-4-methyl-2-(methylamino)pentanoyl]piperidin-4-yl]-3-(trifluoromethyl)benzenesulfonamide
CID 11669562
(2S,3R)-3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentanoate
CID 2341191
N-(2-amino-4-methylpentyl)-3-(trifluoromethyl)benzenesulfonamide
CID 43606280
(1-morpholin-4-yl-1-oxopropan-2-yl) 3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoate
CID 3433708
[(2R)-1-morpholin-4-yl-1-oxopropan-2-yl] (2S)-3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoate
CID 41114940
(2-oxo-2-piperidin-1-ylethyl) 3-[(4-fluorophenyl)sulfamoyl]benzoate
CID 2623659

Frequently Asked Questions

What is the IUPAC name of [2-(azepan-1-yl)-2-oxoethyl] 4-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentanoate?
The IUPAC name of [2-(azepan-1-yl)-2-oxoethyl] 4-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentanoate (CID 3973703) is [2-(azepan-1-yl)-2-oxoethyl] 4-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentanoate.
What is the SMILES notation for [2-(azepan-1-yl)-2-oxoethyl] 4-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentanoate?
The canonical SMILES for [2-(azepan-1-yl)-2-oxoethyl] 4-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentanoate is CC(C)CC(NS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)OCC(=O)N1CCCCCC1.
What is the InChIKey of [2-(azepan-1-yl)-2-oxoethyl] 4-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentanoate?
The InChIKey is DSIXESHJNWYQJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F3N2O5S/c1-15(2)12-18(20(28)31-14-19(27)26-10-5-3-4-6-11-26)25-32(29,30)17-9-7-8-16(13-17)21(22,23)24/h7-9,13,15,18,25H,3-6,10-12,14H2,1-2H3.
What are the key properties of [2-(azepan-1-yl)-2-oxoethyl] 4-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentanoate?
[2-(azepan-1-yl)-2-oxoethyl] 4-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentanoate has a molecular weight of 478.53 g/mol, XLogP of 3.34, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(azepan-1-yl)-2-oxoethyl] 4-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentanoate is sourced from PubChem (CID 3973703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).