4-[[2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetyl]sulfamoyl]-N,3-dimethylbenzamide

C26H28FN3O5S — CID 155464125

IUPAC4-[[2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetyl]sulfamoyl]-N,3-dimethylbenzamide
SMILESCNC(=O)c1ccc(S(=O)(=O)NC(=O)Cc2c(-c3ccnc(OC)c3)cc(F)cc2C(C)C)c(C)c1
InChIInChI=1S/C26H28FN3O5S/c1-15(2)20-12-19(27)13-21(17-8-9-29-25(11-17)35-5)22(20)14-24(31)30-36(33,34)23-7-6-18(10-16(23)3)26(32)28-4/h6-13,15H,14H2,1-5H3,(H,28,32)(H,30,31)
InChIKeyCMXHQCAGZAJCLH-UHFFFAOYSA-N
MW513.59 g/mol
LogP3.74
Rot. Bonds8

About 4-[[2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetyl]sulfamoyl]-N,3-dimethylbenzamide

4-[[2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetyl]sulfamoyl]-N,3-dimethylbenzamide (PubChem CID 155464125) has the molecular formula C26H28FN3O5S and a molecular weight of 513.59 g/mol. Its IUPAC name is 4-[[2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetyl]sulfamoyl]-N,3-dimethylbenzamide.

Molecular Properties

Compound Name4-[[2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetyl]sulfamoyl]-N,3-dimethylbenzamide
PubChem CID155464125
Molecular FormulaC26H28FN3O5S
Molecular Weight513.59 g/mol
Exact Mass513.17
IUPAC Name4-[[2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetyl]sulfamoyl]-N,3-dimethylbenzamide
SMILESCNC(=O)c1ccc(S(=O)(=O)NC(=O)Cc2c(-c3ccnc(OC)c3)cc(F)cc2C(C)C)c(C)c1
InChIInChI=1S/C26H28FN3O5S/c1-15(2)20-12-19(27)13-21(17-8-9-29-25(11-17)35-5)22(20)14-24(31)30-36(33,34)23-7-6-18(10-16(23)3)26(32)28-4/h6-13,15H,14H2,1-5H3,(H,28,32)(H,30,31)
InChIKeyCMXHQCAGZAJCLH-UHFFFAOYSA-N
XLogP3.74
TPSA114.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.59
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetyl]sulfamoyl]-N,3-dimethylbenzamide?
The IUPAC name of 4-[[2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetyl]sulfamoyl]-N,3-dimethylbenzamide (CID 155464125) is 4-[[2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetyl]sulfamoyl]-N,3-dimethylbenzamide.
What is the SMILES notation for 4-[[2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetyl]sulfamoyl]-N,3-dimethylbenzamide?
The canonical SMILES for 4-[[2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetyl]sulfamoyl]-N,3-dimethylbenzamide is CNC(=O)c1ccc(S(=O)(=O)NC(=O)Cc2c(-c3ccnc(OC)c3)cc(F)cc2C(C)C)c(C)c1.
What is the InChIKey of 4-[[2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetyl]sulfamoyl]-N,3-dimethylbenzamide?
The InChIKey is CMXHQCAGZAJCLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN3O5S/c1-15(2)20-12-19(27)13-21(17-8-9-29-25(11-17)35-5)22(20)14-24(31)30-36(33,34)23-7-6-18(10-16(23)3)26(32)28-4/h6-13,15H,14H2,1-5H3,(H,28,32)(H,30,31).
What are the key properties of 4-[[2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetyl]sulfamoyl]-N,3-dimethylbenzamide?
4-[[2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetyl]sulfamoyl]-N,3-dimethylbenzamide has a molecular weight of 513.59 g/mol, XLogP of 3.74, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetyl]sulfamoyl]-N,3-dimethylbenzamide is sourced from PubChem (CID 155464125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).