3-[4-(2-cyclopentylacetyl)piperazine-1-carbonyl]-N-(2,2,2-trifluoroethyl)benzenesulfonamide

C20H26F3N3O4S — CID 30806723

IUPAC3-[4-(2-cyclopentylacetyl)piperazine-1-carbonyl]-N-(2,2,2-trifluoroethyl)benzenesulfonamide
SMILESO=C(CC1CCCC1)N1CCN(C(=O)c2cccc(S(=O)(=O)NCC(F)(F)F)c2)CC1
InChIInChI=1S/C20H26F3N3O4S/c21-20(22,23)14-24-31(29,30)17-7-3-6-16(13-17)19(28)26-10-8-25(9-11-26)18(27)12-15-4-1-2-5-15/h3,6-7,13,15,24H,1-2,4-5,8-12,14H2
InChIKeyDYIYJCFQAORCRB-UHFFFAOYSA-N
MW461.51 g/mol
LogP2.39
Rot. Bonds6

About 3-[4-(2-cyclopentylacetyl)piperazine-1-carbonyl]-N-(2,2,2-trifluoroethyl)benzenesulfonamide

3-[4-(2-cyclopentylacetyl)piperazine-1-carbonyl]-N-(2,2,2-trifluoroethyl)benzenesulfonamide (PubChem CID 30806723) has the molecular formula C20H26F3N3O4S and a molecular weight of 461.51 g/mol. Its IUPAC name is 3-[4-(2-cyclopentylacetyl)piperazine-1-carbonyl]-N-(2,2,2-trifluoroethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-[4-(2-cyclopentylacetyl)piperazine-1-carbonyl]-N-(2,2,2-trifluoroethyl)benzenesulfonamide
PubChem CID30806723
Molecular FormulaC20H26F3N3O4S
Molecular Weight461.51 g/mol
Exact Mass461.16
IUPAC Name3-[4-(2-cyclopentylacetyl)piperazine-1-carbonyl]-N-(2,2,2-trifluoroethyl)benzenesulfonamide
SMILESO=C(CC1CCCC1)N1CCN(C(=O)c2cccc(S(=O)(=O)NCC(F)(F)F)c2)CC1
InChIInChI=1S/C20H26F3N3O4S/c21-20(22,23)14-24-31(29,30)17-7-3-6-16(13-17)19(28)26-10-8-25(9-11-26)18(27)12-15-4-1-2-5-15/h3,6-7,13,15,24H,1-2,4-5,8-12,14H2
InChIKeyDYIYJCFQAORCRB-UHFFFAOYSA-N
XLogP2.39
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.51
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-(2-cyclopentylacetyl)piperazine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide
CID 46610186
3-(thiomorpholine-4-carbonyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 72882295
2-cyclopentyl-1-[4-[4-(trifluoromethylsulfonyl)benzoyl]piperazin-1-yl]ethanone
CID 55566577
3-(4-aminopiperidine-1-carbonyl)-N-(cyclopropylmethyl)benzenesulfonamide
CID 119376148
N-(cyclopropylmethyl)-3-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]benzenesulfonamide
CID 37023245
N-cyclopentyl-3-[4-(3-fluorobenzoyl)piperazine-1-carbonyl]benzenesulfonamide
CID 30855365
2-cyclohexyl-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone
CID 55586569
N-(cyclopropylmethyl)-3-[4-(methylamino)piperidine-1-carbonyl]benzenesulfonamide
CID 119563230
1-[3-(cyclopropylmethylsulfamoyl)benzoyl]-4-hydroxypiperidine-4-carboxylic acid
CID 119251819
3-(azetidine-1-carbonyl)-N-[[(3R)-oxolan-3-yl]methyl]benzenesulfonamide
CID 99936530
2-cyclopentyl-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 9369541
N-cyclohexyl-3-(4-formylpiperazine-1-carbonyl)benzenesulfonamide
CID 109063352

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-cyclopentylacetyl)piperazine-1-carbonyl]-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The IUPAC name of 3-[4-(2-cyclopentylacetyl)piperazine-1-carbonyl]-N-(2,2,2-trifluoroethyl)benzenesulfonamide (CID 30806723) is 3-[4-(2-cyclopentylacetyl)piperazine-1-carbonyl]-N-(2,2,2-trifluoroethyl)benzenesulfonamide.
What is the SMILES notation for 3-[4-(2-cyclopentylacetyl)piperazine-1-carbonyl]-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The canonical SMILES for 3-[4-(2-cyclopentylacetyl)piperazine-1-carbonyl]-N-(2,2,2-trifluoroethyl)benzenesulfonamide is O=C(CC1CCCC1)N1CCN(C(=O)c2cccc(S(=O)(=O)NCC(F)(F)F)c2)CC1.
What is the InChIKey of 3-[4-(2-cyclopentylacetyl)piperazine-1-carbonyl]-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The InChIKey is DYIYJCFQAORCRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F3N3O4S/c21-20(22,23)14-24-31(29,30)17-7-3-6-16(13-17)19(28)26-10-8-25(9-11-26)18(27)12-15-4-1-2-5-15/h3,6-7,13,15,24H,1-2,4-5,8-12,14H2.
What are the key properties of 3-[4-(2-cyclopentylacetyl)piperazine-1-carbonyl]-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
3-[4-(2-cyclopentylacetyl)piperazine-1-carbonyl]-N-(2,2,2-trifluoroethyl)benzenesulfonamide has a molecular weight of 461.51 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-cyclopentylacetyl)piperazine-1-carbonyl]-N-(2,2,2-trifluoroethyl)benzenesulfonamide is sourced from PubChem (CID 30806723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).