N-(benzenesulfonyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide

C20H22F3N3O3S — CID 59993579

IUPACN-(benzenesulfonyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide
SMILESO=C(CCN1CCN(c2cccc(C(F)(F)F)c2)CC1)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C20H22F3N3O3S/c21-20(22,23)16-5-4-6-17(15-16)26-13-11-25(12-14-26)10-9-19(27)24-30(28,29)18-7-2-1-3-8-18/h1-8,15H,9-14H2,(H,24,27)
InChIKeyMIOMYHXKIAEOJD-UHFFFAOYSA-N
MW441.48 g/mol
LogP2.72
Rot. Bonds6

About N-(benzenesulfonyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide

N-(benzenesulfonyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide (PubChem CID 59993579) has the molecular formula C20H22F3N3O3S and a molecular weight of 441.48 g/mol. Its IUPAC name is N-(benzenesulfonyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide.

Molecular Properties

Compound NameN-(benzenesulfonyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide
PubChem CID59993579
Molecular FormulaC20H22F3N3O3S
Molecular Weight441.48 g/mol
Exact Mass441.13
IUPAC NameN-(benzenesulfonyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide
SMILESO=C(CCN1CCN(c2cccc(C(F)(F)F)c2)CC1)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C20H22F3N3O3S/c21-20(22,23)16-5-4-6-17(15-16)26-13-11-25(12-14-26)10-9-19(27)24-30(28,29)18-7-2-1-3-8-18/h1-8,15H,9-14H2,(H,24,27)
InChIKeyMIOMYHXKIAEOJD-UHFFFAOYSA-N
XLogP2.72
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.48
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(benzenesulfonyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide?
The IUPAC name of N-(benzenesulfonyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide (CID 59993579) is N-(benzenesulfonyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide.
What is the SMILES notation for N-(benzenesulfonyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide?
The canonical SMILES for N-(benzenesulfonyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide is O=C(CCN1CCN(c2cccc(C(F)(F)F)c2)CC1)NS(=O)(=O)c1ccccc1.
What is the InChIKey of N-(benzenesulfonyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide?
The InChIKey is MIOMYHXKIAEOJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3O3S/c21-20(22,23)16-5-4-6-17(15-16)26-13-11-25(12-14-26)10-9-19(27)24-30(28,29)18-7-2-1-3-8-18/h1-8,15H,9-14H2,(H,24,27).
What are the key properties of N-(benzenesulfonyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide?
N-(benzenesulfonyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide has a molecular weight of 441.48 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzenesulfonyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide is sourced from PubChem (CID 59993579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).