3-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-[4-(2-hydroxypropan-2-yl)-2-methylphenyl]sulfonylpropanamide

C28H33FN2O5S — CID 147361940

IUPAC3-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-[4-(2-hydroxypropan-2-yl)-2-methylphenyl]sulfonylpropanamide
SMILESCOc1cc(-c2cc(F)cc(C(C)C)c2CCC(=O)NS(=O)(=O)c2ccc(C(C)(C)O)cc2C)ccn1
InChIInChI=1S/C28H33FN2O5S/c1-17(2)23-15-21(29)16-24(19-11-12-30-27(14-19)36-6)22(23)8-10-26(32)31-37(34,35)25-9-7-20(13-18(25)3)28(4,5)33/h7,9,11-17,33H,8,10H2,1-6H3,(H,31,32)
InChIKeyDHKYXKORHDQWGN-UHFFFAOYSA-N
MW528.65 g/mol
LogP4.99
Rot. Bonds9

About 3-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-[4-(2-hydroxypropan-2-yl)-2-methylphenyl]sulfonylpropanamide

3-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-[4-(2-hydroxypropan-2-yl)-2-methylphenyl]sulfonylpropanamide (PubChem CID 147361940) has the molecular formula C28H33FN2O5S and a molecular weight of 528.65 g/mol. Its IUPAC name is 3-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-[4-(2-hydroxypropan-2-yl)-2-methylphenyl]sulfonylpropanamide.

Molecular Properties

Compound Name3-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-[4-(2-hydroxypropan-2-yl)-2-methylphenyl]sulfonylpropanamide
PubChem CID147361940
Molecular FormulaC28H33FN2O5S
Molecular Weight528.65 g/mol
Exact Mass528.21
IUPAC Name3-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-[4-(2-hydroxypropan-2-yl)-2-methylphenyl]sulfonylpropanamide
SMILESCOc1cc(-c2cc(F)cc(C(C)C)c2CCC(=O)NS(=O)(=O)c2ccc(C(C)(C)O)cc2C)ccn1
InChIInChI=1S/C28H33FN2O5S/c1-17(2)23-15-21(29)16-24(19-11-12-30-27(14-19)36-6)22(23)8-10-26(32)31-37(34,35)25-9-7-20(13-18(25)3)28(4,5)33/h7,9,11-17,33H,8,10H2,1-6H3,(H,31,32)
InChIKeyDHKYXKORHDQWGN-UHFFFAOYSA-N
XLogP4.99
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.65
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-[4-(2-hydroxypropan-2-yl)-2-methylphenyl]sulfonylpropanamide?
The IUPAC name of 3-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-[4-(2-hydroxypropan-2-yl)-2-methylphenyl]sulfonylpropanamide (CID 147361940) is 3-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-[4-(2-hydroxypropan-2-yl)-2-methylphenyl]sulfonylpropanamide.
What is the SMILES notation for 3-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-[4-(2-hydroxypropan-2-yl)-2-methylphenyl]sulfonylpropanamide?
The canonical SMILES for 3-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-[4-(2-hydroxypropan-2-yl)-2-methylphenyl]sulfonylpropanamide is COc1cc(-c2cc(F)cc(C(C)C)c2CCC(=O)NS(=O)(=O)c2ccc(C(C)(C)O)cc2C)ccn1.
What is the InChIKey of 3-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-[4-(2-hydroxypropan-2-yl)-2-methylphenyl]sulfonylpropanamide?
The InChIKey is DHKYXKORHDQWGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN2O5S/c1-17(2)23-15-21(29)16-24(19-11-12-30-27(14-19)36-6)22(23)8-10-26(32)31-37(34,35)25-9-7-20(13-18(25)3)28(4,5)33/h7,9,11-17,33H,8,10H2,1-6H3,(H,31,32).
What are the key properties of 3-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-[4-(2-hydroxypropan-2-yl)-2-methylphenyl]sulfonylpropanamide?
3-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-[4-(2-hydroxypropan-2-yl)-2-methylphenyl]sulfonylpropanamide has a molecular weight of 528.65 g/mol, XLogP of 4.99, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-N-[4-(2-hydroxypropan-2-yl)-2-methylphenyl]sulfonylpropanamide is sourced from PubChem (CID 147361940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).