N-[2-[4-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]sulfonylethyl]-2-(1,3-dioxoisoindol-2-yl)ethanesulfonamide

C25H29F3N4O6S2 — CID 24801618

IUPACN-[2-[4-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]sulfonylethyl]-2-(1,3-dioxoisoindol-2-yl)ethanesulfonamide
SMILESNC(Cc1cc(F)c(F)cc1F)C1CCN(S(=O)(=O)CCNS(=O)(=O)CCN2C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C25H29F3N4O6S2/c26-20-15-22(28)21(27)13-17(20)14-23(29)16-5-8-31(9-6-16)40(37,38)11-7-30-39(35,36)12-10-32-24(33)18-3-1-2-4-19(18)25(32)34/h1-4,13,15-16,23,30H,5-12,14,29H2
InChIKeyLTOWTGKZMCLDJN-UHFFFAOYSA-N
MW602.66 g/mol
LogP1.23
Rot. Bonds11

About N-[2-[4-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]sulfonylethyl]-2-(1,3-dioxoisoindol-2-yl)ethanesulfonamide

N-[2-[4-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]sulfonylethyl]-2-(1,3-dioxoisoindol-2-yl)ethanesulfonamide (PubChem CID 24801618) has the molecular formula C25H29F3N4O6S2 and a molecular weight of 602.66 g/mol. Its IUPAC name is N-[2-[4-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]sulfonylethyl]-2-(1,3-dioxoisoindol-2-yl)ethanesulfonamide.

Molecular Properties

Compound NameN-[2-[4-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]sulfonylethyl]-2-(1,3-dioxoisoindol-2-yl)ethanesulfonamide
PubChem CID24801618
Molecular FormulaC25H29F3N4O6S2
Molecular Weight602.66 g/mol
Exact Mass602.15
IUPAC NameN-[2-[4-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]sulfonylethyl]-2-(1,3-dioxoisoindol-2-yl)ethanesulfonamide
SMILESNC(Cc1cc(F)c(F)cc1F)C1CCN(S(=O)(=O)CCNS(=O)(=O)CCN2C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C25H29F3N4O6S2/c26-20-15-22(28)21(27)13-17(20)14-23(29)16-5-8-31(9-6-16)40(37,38)11-7-30-39(35,36)12-10-32-24(33)18-3-1-2-4-19(18)25(32)34/h1-4,13,15-16,23,30H,5-12,14,29H2
InChIKeyLTOWTGKZMCLDJN-UHFFFAOYSA-N
XLogP1.23
TPSA146.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.66
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]sulfonylethyl]-2-(1,3-dioxoisoindol-2-yl)ethanesulfonamide?
The IUPAC name of N-[2-[4-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]sulfonylethyl]-2-(1,3-dioxoisoindol-2-yl)ethanesulfonamide (CID 24801618) is N-[2-[4-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]sulfonylethyl]-2-(1,3-dioxoisoindol-2-yl)ethanesulfonamide.
What is the SMILES notation for N-[2-[4-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]sulfonylethyl]-2-(1,3-dioxoisoindol-2-yl)ethanesulfonamide?
The canonical SMILES for N-[2-[4-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]sulfonylethyl]-2-(1,3-dioxoisoindol-2-yl)ethanesulfonamide is NC(Cc1cc(F)c(F)cc1F)C1CCN(S(=O)(=O)CCNS(=O)(=O)CCN2C(=O)c3ccccc3C2=O)CC1.
What is the InChIKey of N-[2-[4-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]sulfonylethyl]-2-(1,3-dioxoisoindol-2-yl)ethanesulfonamide?
The InChIKey is LTOWTGKZMCLDJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N4O6S2/c26-20-15-22(28)21(27)13-17(20)14-23(29)16-5-8-31(9-6-16)40(37,38)11-7-30-39(35,36)12-10-32-24(33)18-3-1-2-4-19(18)25(32)34/h1-4,13,15-16,23,30H,5-12,14,29H2.
What are the key properties of N-[2-[4-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]sulfonylethyl]-2-(1,3-dioxoisoindol-2-yl)ethanesulfonamide?
N-[2-[4-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]sulfonylethyl]-2-(1,3-dioxoisoindol-2-yl)ethanesulfonamide has a molecular weight of 602.66 g/mol, XLogP of 1.23, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]sulfonylethyl]-2-(1,3-dioxoisoindol-2-yl)ethanesulfonamide is sourced from PubChem (CID 24801618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).