(2S)-2-(1-benzofuran-2-ylsulfonylamino)-N-[[2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]propanamide

C24H20F3N3O4S — CID 122685668

IUPAC(2S)-2-(1-benzofuran-2-ylsulfonylamino)-N-[[2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]propanamide
SMILESC[C@H](NS(=O)(=O)c1cc2ccccc2o1)C(=O)NCc1ccnc(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C24H20F3N3O4S/c1-15(30-35(32,33)22-13-18-4-2-3-5-21(18)34-22)23(31)29-14-16-10-11-28-20(12-16)17-6-8-19(9-7-17)24(25,26)27/h2-13,15,30H,14H2,1H3,(H,29,31)/t15-/m0/s1
InChIKeyZNLSXZRTQOETKZ-HNNXBMFYSA-N
MW503.50 g/mol
LogP4.50
Rot. Bonds7

About (2S)-2-(1-benzofuran-2-ylsulfonylamino)-N-[[2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]propanamide

(2S)-2-(1-benzofuran-2-ylsulfonylamino)-N-[[2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]propanamide (PubChem CID 122685668) has the molecular formula C24H20F3N3O4S and a molecular weight of 503.50 g/mol. Its IUPAC name is (2S)-2-(1-benzofuran-2-ylsulfonylamino)-N-[[2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(1-benzofuran-2-ylsulfonylamino)-N-[[2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]propanamide
PubChem CID122685668
Molecular FormulaC24H20F3N3O4S
Molecular Weight503.50 g/mol
Exact Mass503.11
IUPAC Name(2S)-2-(1-benzofuran-2-ylsulfonylamino)-N-[[2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]propanamide
SMILESC[C@H](NS(=O)(=O)c1cc2ccccc2o1)C(=O)NCc1ccnc(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C24H20F3N3O4S/c1-15(30-35(32,33)22-13-18-4-2-3-5-21(18)34-22)23(31)29-14-16-10-11-28-20(12-16)17-6-8-19(9-7-17)24(25,26)27/h2-13,15,30H,14H2,1H3,(H,29,31)/t15-/m0/s1
InChIKeyZNLSXZRTQOETKZ-HNNXBMFYSA-N
XLogP4.50
TPSA101.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.50
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1-benzofuran-2-ylsulfonylamino)-N-[[2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]propanamide?
The IUPAC name of (2S)-2-(1-benzofuran-2-ylsulfonylamino)-N-[[2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]propanamide (CID 122685668) is (2S)-2-(1-benzofuran-2-ylsulfonylamino)-N-[[2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]propanamide.
What is the SMILES notation for (2S)-2-(1-benzofuran-2-ylsulfonylamino)-N-[[2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]propanamide?
The canonical SMILES for (2S)-2-(1-benzofuran-2-ylsulfonylamino)-N-[[2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]propanamide is C[C@H](NS(=O)(=O)c1cc2ccccc2o1)C(=O)NCc1ccnc(-c2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of (2S)-2-(1-benzofuran-2-ylsulfonylamino)-N-[[2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]propanamide?
The InChIKey is ZNLSXZRTQOETKZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H20F3N3O4S/c1-15(30-35(32,33)22-13-18-4-2-3-5-21(18)34-22)23(31)29-14-16-10-11-28-20(12-16)17-6-8-19(9-7-17)24(25,26)27/h2-13,15,30H,14H2,1H3,(H,29,31)/t15-/m0/s1.
What are the key properties of (2S)-2-(1-benzofuran-2-ylsulfonylamino)-N-[[2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]propanamide?
(2S)-2-(1-benzofuran-2-ylsulfonylamino)-N-[[2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]propanamide has a molecular weight of 503.50 g/mol, XLogP of 4.50, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1-benzofuran-2-ylsulfonylamino)-N-[[2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]propanamide is sourced from PubChem (CID 122685668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).