4-fluoro-N-methyl-N-[(2S)-1-[4-[(2-methylpyrazol-3-yl)methylsulfamoyl]anilino]-1-oxo-3-phenylpropan-2-yl]benzamide

C28H28FN5O4S — CID 176733583

IUPAC4-fluoro-N-methyl-N-[(2S)-1-[4-[(2-methylpyrazol-3-yl)methylsulfamoyl]anilino]-1-oxo-3-phenylpropan-2-yl]benzamide
SMILESCN(C(=O)c1ccc(F)cc1)[C@@H](Cc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)NCc2ccnn2C)cc1
InChIInChI=1S/C28H28FN5O4S/c1-33(28(36)21-8-10-22(29)11-9-21)26(18-20-6-4-3-5-7-20)27(35)32-23-12-14-25(15-13-23)39(37,38)31-19-24-16-17-30-34(24)2/h3-17,26,31H,18-19H2,1-2H3,(H,32,35)/t26-/m0/s1
InChIKeyMRKWZWCOPIUANV-SANMLTNESA-N
MW549.63 g/mol
LogP3.36
Rot. Bonds10

About 4-fluoro-N-methyl-N-[(2S)-1-[4-[(2-methylpyrazol-3-yl)methylsulfamoyl]anilino]-1-oxo-3-phenylpropan-2-yl]benzamide

4-fluoro-N-methyl-N-[(2S)-1-[4-[(2-methylpyrazol-3-yl)methylsulfamoyl]anilino]-1-oxo-3-phenylpropan-2-yl]benzamide (PubChem CID 176733583) has the molecular formula C28H28FN5O4S and a molecular weight of 549.63 g/mol. Its IUPAC name is 4-fluoro-N-methyl-N-[(2S)-1-[4-[(2-methylpyrazol-3-yl)methylsulfamoyl]anilino]-1-oxo-3-phenylpropan-2-yl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-methyl-N-[(2S)-1-[4-[(2-methylpyrazol-3-yl)methylsulfamoyl]anilino]-1-oxo-3-phenylpropan-2-yl]benzamide
PubChem CID176733583
Molecular FormulaC28H28FN5O4S
Molecular Weight549.63 g/mol
Exact Mass549.18
IUPAC Name4-fluoro-N-methyl-N-[(2S)-1-[4-[(2-methylpyrazol-3-yl)methylsulfamoyl]anilino]-1-oxo-3-phenylpropan-2-yl]benzamide
SMILESCN(C(=O)c1ccc(F)cc1)[C@@H](Cc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)NCc2ccnn2C)cc1
InChIInChI=1S/C28H28FN5O4S/c1-33(28(36)21-8-10-22(29)11-9-21)26(18-20-6-4-3-5-7-20)27(35)32-23-12-14-25(15-13-23)39(37,38)31-19-24-16-17-30-34(24)2/h3-17,26,31H,18-19H2,1-2H3,(H,32,35)/t26-/m0/s1
InChIKeyMRKWZWCOPIUANV-SANMLTNESA-N
XLogP3.36
TPSA113.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.63
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-methyl-N-[(2S)-1-[4-[(2-methylpyrazol-3-yl)methylsulfamoyl]anilino]-1-oxo-3-phenylpropan-2-yl]benzamide?
The IUPAC name of 4-fluoro-N-methyl-N-[(2S)-1-[4-[(2-methylpyrazol-3-yl)methylsulfamoyl]anilino]-1-oxo-3-phenylpropan-2-yl]benzamide (CID 176733583) is 4-fluoro-N-methyl-N-[(2S)-1-[4-[(2-methylpyrazol-3-yl)methylsulfamoyl]anilino]-1-oxo-3-phenylpropan-2-yl]benzamide.
What is the SMILES notation for 4-fluoro-N-methyl-N-[(2S)-1-[4-[(2-methylpyrazol-3-yl)methylsulfamoyl]anilino]-1-oxo-3-phenylpropan-2-yl]benzamide?
The canonical SMILES for 4-fluoro-N-methyl-N-[(2S)-1-[4-[(2-methylpyrazol-3-yl)methylsulfamoyl]anilino]-1-oxo-3-phenylpropan-2-yl]benzamide is CN(C(=O)c1ccc(F)cc1)[C@@H](Cc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)NCc2ccnn2C)cc1.
What is the InChIKey of 4-fluoro-N-methyl-N-[(2S)-1-[4-[(2-methylpyrazol-3-yl)methylsulfamoyl]anilino]-1-oxo-3-phenylpropan-2-yl]benzamide?
The InChIKey is MRKWZWCOPIUANV-SANMLTNESA-N. The full InChI is InChI=1S/C28H28FN5O4S/c1-33(28(36)21-8-10-22(29)11-9-21)26(18-20-6-4-3-5-7-20)27(35)32-23-12-14-25(15-13-23)39(37,38)31-19-24-16-17-30-34(24)2/h3-17,26,31H,18-19H2,1-2H3,(H,32,35)/t26-/m0/s1.
What are the key properties of 4-fluoro-N-methyl-N-[(2S)-1-[4-[(2-methylpyrazol-3-yl)methylsulfamoyl]anilino]-1-oxo-3-phenylpropan-2-yl]benzamide?
4-fluoro-N-methyl-N-[(2S)-1-[4-[(2-methylpyrazol-3-yl)methylsulfamoyl]anilino]-1-oxo-3-phenylpropan-2-yl]benzamide has a molecular weight of 549.63 g/mol, XLogP of 3.36, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-methyl-N-[(2S)-1-[4-[(2-methylpyrazol-3-yl)methylsulfamoyl]anilino]-1-oxo-3-phenylpropan-2-yl]benzamide is sourced from PubChem (CID 176733583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).