(2S)-2-(1-benzofuran-2-ylsulfonylamino)-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]propanamide

C23H19F3N4O4S — CID 122685686

IUPAC(2S)-2-(1-benzofuran-2-ylsulfonylamino)-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]propanamide
SMILESC[C@H](NS(=O)(=O)c1cc2ccccc2o1)C(=O)NCc1cc(-c2ccc(C(F)(F)F)cc2)ncn1
InChIInChI=1S/C23H19F3N4O4S/c1-14(30-35(32,33)21-10-16-4-2-3-5-20(16)34-21)22(31)27-12-18-11-19(29-13-28-18)15-6-8-17(9-7-15)23(24,25)26/h2-11,13-14,30H,12H2,1H3,(H,27,31)/t14-/m0/s1
InChIKeyNRHMAIXEJVZAGZ-AWEZNQCLSA-N
MW504.49 g/mol
LogP3.89
Rot. Bonds7

About (2S)-2-(1-benzofuran-2-ylsulfonylamino)-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]propanamide

(2S)-2-(1-benzofuran-2-ylsulfonylamino)-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]propanamide (PubChem CID 122685686) has the molecular formula C23H19F3N4O4S and a molecular weight of 504.49 g/mol. Its IUPAC name is (2S)-2-(1-benzofuran-2-ylsulfonylamino)-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(1-benzofuran-2-ylsulfonylamino)-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]propanamide
PubChem CID122685686
Molecular FormulaC23H19F3N4O4S
Molecular Weight504.49 g/mol
Exact Mass504.11
IUPAC Name(2S)-2-(1-benzofuran-2-ylsulfonylamino)-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]propanamide
SMILESC[C@H](NS(=O)(=O)c1cc2ccccc2o1)C(=O)NCc1cc(-c2ccc(C(F)(F)F)cc2)ncn1
InChIInChI=1S/C23H19F3N4O4S/c1-14(30-35(32,33)21-10-16-4-2-3-5-20(16)34-21)22(31)27-12-18-11-19(29-13-28-18)15-6-8-17(9-7-15)23(24,25)26/h2-11,13-14,30H,12H2,1H3,(H,27,31)/t14-/m0/s1
InChIKeyNRHMAIXEJVZAGZ-AWEZNQCLSA-N
XLogP3.89
TPSA114.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.49
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1-benzofuran-2-ylsulfonylamino)-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]propanamide?
The IUPAC name of (2S)-2-(1-benzofuran-2-ylsulfonylamino)-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]propanamide (CID 122685686) is (2S)-2-(1-benzofuran-2-ylsulfonylamino)-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]propanamide.
What is the SMILES notation for (2S)-2-(1-benzofuran-2-ylsulfonylamino)-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]propanamide?
The canonical SMILES for (2S)-2-(1-benzofuran-2-ylsulfonylamino)-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]propanamide is C[C@H](NS(=O)(=O)c1cc2ccccc2o1)C(=O)NCc1cc(-c2ccc(C(F)(F)F)cc2)ncn1.
What is the InChIKey of (2S)-2-(1-benzofuran-2-ylsulfonylamino)-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]propanamide?
The InChIKey is NRHMAIXEJVZAGZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H19F3N4O4S/c1-14(30-35(32,33)21-10-16-4-2-3-5-20(16)34-21)22(31)27-12-18-11-19(29-13-28-18)15-6-8-17(9-7-15)23(24,25)26/h2-11,13-14,30H,12H2,1H3,(H,27,31)/t14-/m0/s1.
What are the key properties of (2S)-2-(1-benzofuran-2-ylsulfonylamino)-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]propanamide?
(2S)-2-(1-benzofuran-2-ylsulfonylamino)-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]propanamide has a molecular weight of 504.49 g/mol, XLogP of 3.89, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1-benzofuran-2-ylsulfonylamino)-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]propanamide is sourced from PubChem (CID 122685686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).