(2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methyl]propanamide

C23H18F4N4O4S — CID 122685717

IUPAC(2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methyl]propanamide
SMILESC[C@H](NS(=O)(=O)c1cc2cc(F)ccc2o1)C(=O)NCc1cc(-c2ccc(C(F)(F)F)cn2)ccn1
InChIInChI=1S/C23H18F4N4O4S/c1-13(31-36(33,34)21-10-15-8-17(24)3-5-20(15)35-21)22(32)30-12-18-9-14(6-7-28-18)19-4-2-16(11-29-19)23(25,26)27/h2-11,13,31H,12H2,1H3,(H,30,32)/t13-/m0/s1
InChIKeyPYPYVGRIANGTIQ-ZDUSSCGKSA-N
MW522.48 g/mol
LogP4.03
Rot. Bonds7

About (2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methyl]propanamide

(2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methyl]propanamide (PubChem CID 122685717) 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-[[4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methyl]propanamide
PubChem CID122685717
Molecular FormulaC23H18F4N4O4S
Molecular Weight522.48 g/mol
Exact Mass522.10
IUPAC Name(2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methyl]propanamide
SMILESC[C@H](NS(=O)(=O)c1cc2cc(F)ccc2o1)C(=O)NCc1cc(-c2ccc(C(F)(F)F)cn2)ccn1
InChIInChI=1S/C23H18F4N4O4S/c1-13(31-36(33,34)21-10-15-8-17(24)3-5-20(15)35-21)22(32)30-12-18-9-14(6-7-28-18)19-4-2-16(11-29-19)23(25,26)27/h2-11,13,31H,12H2,1H3,(H,30,32)/t13-/m0/s1
InChIKeyPYPYVGRIANGTIQ-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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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methyl]propanamide?
The IUPAC name of (2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methyl]propanamide (CID 122685717) is (2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methyl]propanamide.
What is the SMILES notation for (2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methyl]propanamide?
The canonical SMILES for (2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methyl]propanamide is C[C@H](NS(=O)(=O)c1cc2cc(F)ccc2o1)C(=O)NCc1cc(-c2ccc(C(F)(F)F)cn2)ccn1.
What is the InChIKey of (2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methyl]propanamide?
The InChIKey is PYPYVGRIANGTIQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H18F4N4O4S/c1-13(31-36(33,34)21-10-15-8-17(24)3-5-20(15)35-21)22(32)30-12-18-9-14(6-7-28-18)19-4-2-16(11-29-19)23(25,26)27/h2-11,13,31H,12H2,1H3,(H,30,32)/t13-/m0/s1.
What are the key properties of (2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methyl]propanamide?
(2S)-2-[(5-fluoro-1-benzofuran-2-yl)sulfonylamino]-N-[[4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]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-[[4-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]methyl]propanamide is sourced from PubChem (CID 122685717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).