(2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]propanamide

C23H18F4N4O4S — CID 122685972

IUPAC(2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]propanamide
SMILESC[C@H](NS(=O)(=O)c1cc2cc(F)ccc2o1)C(=O)NCc1cccc(-c2cnc(C(F)(F)F)nc2)c1
InChIInChI=1S/C23H18F4N4O4S/c1-13(31-36(33,34)20-9-16-8-18(24)5-6-19(16)35-20)21(32)28-10-14-3-2-4-15(7-14)17-11-29-22(30-12-17)23(25,26)27/h2-9,11-13,31H,10H2,1H3,(H,28,32)/t13-/m0/s1
InChIKeyCRNPIFCBLHNGCS-ZDUSSCGKSA-N
MW522.48 g/mol
LogP4.03
Rot. Bonds7

About (2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]propanamide

(2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]propanamide (PubChem CID 122685972) has the molecular formula C23H18F4N4O4S and a molecular weight of 522.48 g/mol. Its IUPAC name is (2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]propanamide
PubChem CID122685972
Molecular FormulaC23H18F4N4O4S
Molecular Weight522.48 g/mol
Exact Mass522.10
IUPAC Name(2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]propanamide
SMILESC[C@H](NS(=O)(=O)c1cc2cc(F)ccc2o1)C(=O)NCc1cccc(-c2cnc(C(F)(F)F)nc2)c1
InChIInChI=1S/C23H18F4N4O4S/c1-13(31-36(33,34)20-9-16-8-18(24)5-6-19(16)35-20)21(32)28-10-14-3-2-4-15(7-14)17-11-29-22(30-12-17)23(25,26)27/h2-9,11-13,31H,10H2,1H3,(H,28,32)/t13-/m0/s1
InChIKeyCRNPIFCBLHNGCS-ZDUSSCGKSA-N
XLogP4.03
TPSA114.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.48
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

US10626112, Example 224
CID 122685628
US10626112, Example 89
CID 122696009
US10626112, Example 90
CID 122696010
US10626112, Example 88
CID 122696038
5-fluoro-3-methyl-N-{4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl}-1-benzofuran-2-carboxamide
CID 986542
US10626112, Example 388
CID 91826714
US10626112, Example 407
CID 122685615
US10626112, Example 102
CID 122685619
US10626112, Example 389
CID 122685631
US10626112, Example 199
CID 122685633
US10626112, Example 348
CID 122685640
US10626112, Example 344
CID 122685644

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]propanamide?
The IUPAC name of (2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]propanamide (CID 122685972) is (2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]propanamide.
What is the SMILES notation for (2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]propanamide?
The canonical SMILES for (2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]propanamide is C[C@H](NS(=O)(=O)c1cc2cc(F)ccc2o1)C(=O)NCc1cccc(-c2cnc(C(F)(F)F)nc2)c1.
What is the InChIKey of (2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]propanamide?
The InChIKey is CRNPIFCBLHNGCS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H18F4N4O4S/c1-13(31-36(33,34)20-9-16-8-18(24)5-6-19(16)35-20)21(32)28-10-14-3-2-4-15(7-14)17-11-29-22(30-12-17)23(25,26)27/h2-9,11-13,31H,10H2,1H3,(H,28,32)/t13-/m0/s1.
What are the key properties of (2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]propanamide?
(2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]propanamide has a molecular weight of 522.48 g/mol, XLogP of 4.03, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]propanamide is sourced from PubChem (CID 122685972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).