(2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methyl]propanamide

C23H18F4N4O5S — CID 122685658

About (2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methyl]propanamide

(2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methyl]propanamide (PubChem CID 122685658) has the molecular formula C23H18F4N4O5S and a molecular weight of 538.48 g/mol. Its IUPAC name is (2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methyl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methyl]propanamide
• PubChem CID: 122685658
• Molecular Formula: C23H18F4N4O5S
• Molecular Weight: 538.48 g/mol
• Exact Mass: 538.09
• IUPAC Name: (2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methyl]propanamide
• SMILES: C[C@H](NS(=O)(=O)c1cc2cc(F)ccc2o1)C(=O)NCc1cc(-c2ccc(OC(F)(F)F)cc2)ncn1
• InChI: InChI=1S/C23H18F4N4O5S/c1-13(31-37(33,34)21-9-15-8-16(24)4-7-20(15)35-21)22(32)28-11-17-10-19(30-12-29-17)14-2-5-18(6-3-14)36-23(25,26)27/h2-10,12-13,31H,11H2,1H3,(H,28,32)/t13-/m0/s1
• InChIKey: HHIPOVOHDNFVOH-ZDUSSCGKSA-N
• XLogP: 3.91
• TPSA: 123.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.48
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methyl]propanamide?

The IUPAC name of (2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methyl]propanamide (CID 122685658) is (2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methyl]propanamide.

What is the SMILES notation for (2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methyl]propanamide?

The canonical SMILES for (2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methyl]propanamide is C[C@H](NS(=O)(=O)c1cc2cc(F)ccc2o1)C(=O)NCc1cc(-c2ccc(OC(F)(F)F)cc2)ncn1.

What is the InChIKey of (2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methyl]propanamide?

The InChIKey is HHIPOVOHDNFVOH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H18F4N4O5S/c1-13(31-37(33,34)21-9-15-8-16(24)4-7-20(15)35-21)22(32)28-11-17-10-19(30-12-29-17)14-2-5-18(6-3-14)36-23(25,26)27/h2-10,12-13,31H,11H2,1H3,(H,28,32)/t13-/m0/s1.

What are the key properties of (2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methyl]propanamide?

(2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methyl]propanamide has a molecular weight of 538.48 g/mol, XLogP of 3.91, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methyl]propanamide is sourced from PubChem (CID 122685658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).