N-ethyl-N-[6-[4-(2-hydroxyethyl)piperazin-1-yl]hexyl]-3-(trifluoromethyl)benzenesulfonamide

C21H34F3N3O3S — CID 139733953

IUPACN-ethyl-N-[6-[4-(2-hydroxyethyl)piperazin-1-yl]hexyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESCCN(CCCCCCN1CCN(CCO)CC1)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H34F3N3O3S/c1-2-27(31(29,30)20-9-7-8-19(18-20)21(22,23)24)11-6-4-3-5-10-25-12-14-26(15-13-25)16-17-28/h7-9,18,28H,2-6,10-17H2,1H3
InChIKeyIGNIFQYVTGLJIZ-UHFFFAOYSA-N
MW465.58 g/mol
LogP2.89
Rot. Bonds12

About N-ethyl-N-[6-[4-(2-hydroxyethyl)piperazin-1-yl]hexyl]-3-(trifluoromethyl)benzenesulfonamide

N-ethyl-N-[6-[4-(2-hydroxyethyl)piperazin-1-yl]hexyl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 139733953) has the molecular formula C21H34F3N3O3S and a molecular weight of 465.58 g/mol. Its IUPAC name is N-ethyl-N-[6-[4-(2-hydroxyethyl)piperazin-1-yl]hexyl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-ethyl-N-[6-[4-(2-hydroxyethyl)piperazin-1-yl]hexyl]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID139733953
Molecular FormulaC21H34F3N3O3S
Molecular Weight465.58 g/mol
Exact Mass465.23
IUPAC NameN-ethyl-N-[6-[4-(2-hydroxyethyl)piperazin-1-yl]hexyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESCCN(CCCCCCN1CCN(CCO)CC1)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H34F3N3O3S/c1-2-27(31(29,30)20-9-7-8-19(18-20)21(22,23)24)11-6-4-3-5-10-25-12-14-26(15-13-25)16-17-28/h7-9,18,28H,2-6,10-17H2,1H3
InChIKeyIGNIFQYVTGLJIZ-UHFFFAOYSA-N
XLogP2.89
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.58
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[6-[4-(2-hydroxyethyl)piperazin-1-yl]hexyl]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-ethyl-N-[6-[4-(2-hydroxyethyl)piperazin-1-yl]hexyl]-3-(trifluoromethyl)benzenesulfonamide (CID 139733953) is N-ethyl-N-[6-[4-(2-hydroxyethyl)piperazin-1-yl]hexyl]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-ethyl-N-[6-[4-(2-hydroxyethyl)piperazin-1-yl]hexyl]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-ethyl-N-[6-[4-(2-hydroxyethyl)piperazin-1-yl]hexyl]-3-(trifluoromethyl)benzenesulfonamide is CCN(CCCCCCN1CCN(CCO)CC1)S(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-ethyl-N-[6-[4-(2-hydroxyethyl)piperazin-1-yl]hexyl]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is IGNIFQYVTGLJIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34F3N3O3S/c1-2-27(31(29,30)20-9-7-8-19(18-20)21(22,23)24)11-6-4-3-5-10-25-12-14-26(15-13-25)16-17-28/h7-9,18,28H,2-6,10-17H2,1H3.
What are the key properties of N-ethyl-N-[6-[4-(2-hydroxyethyl)piperazin-1-yl]hexyl]-3-(trifluoromethyl)benzenesulfonamide?
N-ethyl-N-[6-[4-(2-hydroxyethyl)piperazin-1-yl]hexyl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 465.58 g/mol, XLogP of 2.89, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[6-[4-(2-hydroxyethyl)piperazin-1-yl]hexyl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 139733953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).