4-acetyl-N-[1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperidin-4-yl]benzenesulfonamide

C23H26F3N3O4S — CID 24754166

IUPAC4-acetyl-N-[1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperidin-4-yl]benzenesulfonamide
SMILESCC(=O)c1ccc(S(=O)(=O)NC2CCN(C(=O)C[C@H](N)Cc3cc(F)c(F)cc3F)CC2)cc1
InChIInChI=1S/C23H26F3N3O4S/c1-14(30)15-2-4-19(5-3-15)34(32,33)28-18-6-8-29(9-7-18)23(31)12-17(27)10-16-11-21(25)22(26)13-20(16)24/h2-5,11,13,17-18,28H,6-10,12,27H2,1H3/t17-/m1/s1
InChIKeyJLLGECYTOKIEAR-QGZVFWFLSA-N
MW497.54 g/mol
LogP2.54
Rot. Bonds8

About 4-acetyl-N-[1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperidin-4-yl]benzenesulfonamide

4-acetyl-N-[1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperidin-4-yl]benzenesulfonamide (PubChem CID 24754166) has the molecular formula C23H26F3N3O4S and a molecular weight of 497.54 g/mol. Its IUPAC name is 4-acetyl-N-[1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperidin-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-acetyl-N-[1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperidin-4-yl]benzenesulfonamide
PubChem CID24754166
Molecular FormulaC23H26F3N3O4S
Molecular Weight497.54 g/mol
Exact Mass497.16
IUPAC Name4-acetyl-N-[1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperidin-4-yl]benzenesulfonamide
SMILESCC(=O)c1ccc(S(=O)(=O)NC2CCN(C(=O)C[C@H](N)Cc3cc(F)c(F)cc3F)CC2)cc1
InChIInChI=1S/C23H26F3N3O4S/c1-14(30)15-2-4-19(5-3-15)34(32,33)28-18-6-8-29(9-7-18)23(31)12-17(27)10-16-11-21(25)22(26)13-20(16)24/h2-5,11,13,17-18,28H,6-10,12,27H2,1H3/t17-/m1/s1
InChIKeyJLLGECYTOKIEAR-QGZVFWFLSA-N
XLogP2.54
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.54
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-[1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperidin-4-yl]benzenesulfonamide?
The IUPAC name of 4-acetyl-N-[1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperidin-4-yl]benzenesulfonamide (CID 24754166) is 4-acetyl-N-[1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperidin-4-yl]benzenesulfonamide.
What is the SMILES notation for 4-acetyl-N-[1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperidin-4-yl]benzenesulfonamide?
The canonical SMILES for 4-acetyl-N-[1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperidin-4-yl]benzenesulfonamide is CC(=O)c1ccc(S(=O)(=O)NC2CCN(C(=O)C[C@H](N)Cc3cc(F)c(F)cc3F)CC2)cc1.
What is the InChIKey of 4-acetyl-N-[1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperidin-4-yl]benzenesulfonamide?
The InChIKey is JLLGECYTOKIEAR-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H26F3N3O4S/c1-14(30)15-2-4-19(5-3-15)34(32,33)28-18-6-8-29(9-7-18)23(31)12-17(27)10-16-11-21(25)22(26)13-20(16)24/h2-5,11,13,17-18,28H,6-10,12,27H2,1H3/t17-/m1/s1.
What are the key properties of 4-acetyl-N-[1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperidin-4-yl]benzenesulfonamide?
4-acetyl-N-[1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperidin-4-yl]benzenesulfonamide has a molecular weight of 497.54 g/mol, XLogP of 2.54, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-[1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperidin-4-yl]benzenesulfonamide is sourced from PubChem (CID 24754166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).