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

C28H28FN5O4S — CID 176733587

IUPAC4-fluoro-N-[(2S)-1-[4-[2-(2-methylpyrazol-3-yl)ethylsulfamoyl]anilino]-1-oxo-3-phenylpropan-2-yl]benzamide
SMILESCn1nccc1CCNS(=O)(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C28H28FN5O4S/c1-34-24(15-17-30-34)16-18-31-39(37,38)25-13-11-23(12-14-25)32-28(36)26(19-20-5-3-2-4-6-20)33-27(35)21-7-9-22(29)10-8-21/h2-15,17,26,31H,16,18-19H2,1H3,(H,32,36)(H,33,35)/t26-/m0/s1
InChIKeyKLUYTAJUPRWZJX-SANMLTNESA-N
MW549.63 g/mol
LogP3.06
Rot. Bonds11

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

4-fluoro-N-[(2S)-1-[4-[2-(2-methylpyrazol-3-yl)ethylsulfamoyl]anilino]-1-oxo-3-phenylpropan-2-yl]benzamide (PubChem CID 176733587) has the molecular formula C28H28FN5O4S and a molecular weight of 549.63 g/mol. Its IUPAC name is 4-fluoro-N-[(2S)-1-[4-[2-(2-methylpyrazol-3-yl)ethylsulfamoyl]anilino]-1-oxo-3-phenylpropan-2-yl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[(2S)-1-[4-[2-(2-methylpyrazol-3-yl)ethylsulfamoyl]anilino]-1-oxo-3-phenylpropan-2-yl]benzamide
PubChem CID176733587
Molecular FormulaC28H28FN5O4S
Molecular Weight549.63 g/mol
Exact Mass549.18
IUPAC Name4-fluoro-N-[(2S)-1-[4-[2-(2-methylpyrazol-3-yl)ethylsulfamoyl]anilino]-1-oxo-3-phenylpropan-2-yl]benzamide
SMILESCn1nccc1CCNS(=O)(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C28H28FN5O4S/c1-34-24(15-17-30-34)16-18-31-39(37,38)25-13-11-23(12-14-25)32-28(36)26(19-20-5-3-2-4-6-20)33-27(35)21-7-9-22(29)10-8-21/h2-15,17,26,31H,16,18-19H2,1H3,(H,32,36)(H,33,35)/t26-/m0/s1
InChIKeyKLUYTAJUPRWZJX-SANMLTNESA-N
XLogP3.06
TPSA122.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.63
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[(2S)-1-[4-[2-(2-methylpyrazol-3-yl)ethylsulfamoyl]anilino]-1-oxo-3-phenylpropan-2-yl]benzamide?
The IUPAC name of 4-fluoro-N-[(2S)-1-[4-[2-(2-methylpyrazol-3-yl)ethylsulfamoyl]anilino]-1-oxo-3-phenylpropan-2-yl]benzamide (CID 176733587) is 4-fluoro-N-[(2S)-1-[4-[2-(2-methylpyrazol-3-yl)ethylsulfamoyl]anilino]-1-oxo-3-phenylpropan-2-yl]benzamide.
What is the SMILES notation for 4-fluoro-N-[(2S)-1-[4-[2-(2-methylpyrazol-3-yl)ethylsulfamoyl]anilino]-1-oxo-3-phenylpropan-2-yl]benzamide?
The canonical SMILES for 4-fluoro-N-[(2S)-1-[4-[2-(2-methylpyrazol-3-yl)ethylsulfamoyl]anilino]-1-oxo-3-phenylpropan-2-yl]benzamide is Cn1nccc1CCNS(=O)(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of 4-fluoro-N-[(2S)-1-[4-[2-(2-methylpyrazol-3-yl)ethylsulfamoyl]anilino]-1-oxo-3-phenylpropan-2-yl]benzamide?
The InChIKey is KLUYTAJUPRWZJX-SANMLTNESA-N. The full InChI is InChI=1S/C28H28FN5O4S/c1-34-24(15-17-30-34)16-18-31-39(37,38)25-13-11-23(12-14-25)32-28(36)26(19-20-5-3-2-4-6-20)33-27(35)21-7-9-22(29)10-8-21/h2-15,17,26,31H,16,18-19H2,1H3,(H,32,36)(H,33,35)/t26-/m0/s1.
What are the key properties of 4-fluoro-N-[(2S)-1-[4-[2-(2-methylpyrazol-3-yl)ethylsulfamoyl]anilino]-1-oxo-3-phenylpropan-2-yl]benzamide?
4-fluoro-N-[(2S)-1-[4-[2-(2-methylpyrazol-3-yl)ethylsulfamoyl]anilino]-1-oxo-3-phenylpropan-2-yl]benzamide has a molecular weight of 549.63 g/mol, XLogP of 3.06, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[(2S)-1-[4-[2-(2-methylpyrazol-3-yl)ethylsulfamoyl]anilino]-1-oxo-3-phenylpropan-2-yl]benzamide is sourced from PubChem (CID 176733587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).