N-[(2S)-1-[4-(tert-butylsulfamoyl)anilino]-1-oxo-3-pyridin-4-ylpropan-2-yl]-4-fluorobenzamide

C25H27FN4O4S — CID 142474751

IUPACN-[(2S)-1-[4-(tert-butylsulfamoyl)anilino]-1-oxo-3-pyridin-4-ylpropan-2-yl]-4-fluorobenzamide
SMILESCC(C)(C)NS(=O)(=O)c1ccc(NC(=O)[C@H](Cc2ccncc2)NC(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C25H27FN4O4S/c1-25(2,3)30-35(33,34)21-10-8-20(9-11-21)28-24(32)22(16-17-12-14-27-15-13-17)29-23(31)18-4-6-19(26)7-5-18/h4-15,22,30H,16H2,1-3H3,(H,28,32)(H,29,31)/t22-/m0/s1
InChIKeyUQAUDTSRBDYRFB-QFIPXVFZSA-N
MW498.58 g/mol
LogP3.28
Rot. Bonds8

About N-[(2S)-1-[4-(tert-butylsulfamoyl)anilino]-1-oxo-3-pyridin-4-ylpropan-2-yl]-4-fluorobenzamide

N-[(2S)-1-[4-(tert-butylsulfamoyl)anilino]-1-oxo-3-pyridin-4-ylpropan-2-yl]-4-fluorobenzamide (PubChem CID 142474751) has the molecular formula C25H27FN4O4S and a molecular weight of 498.58 g/mol. Its IUPAC name is N-[(2S)-1-[4-(tert-butylsulfamoyl)anilino]-1-oxo-3-pyridin-4-ylpropan-2-yl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[(2S)-1-[4-(tert-butylsulfamoyl)anilino]-1-oxo-3-pyridin-4-ylpropan-2-yl]-4-fluorobenzamide
PubChem CID142474751
Molecular FormulaC25H27FN4O4S
Molecular Weight498.58 g/mol
Exact Mass498.17
IUPAC NameN-[(2S)-1-[4-(tert-butylsulfamoyl)anilino]-1-oxo-3-pyridin-4-ylpropan-2-yl]-4-fluorobenzamide
SMILESCC(C)(C)NS(=O)(=O)c1ccc(NC(=O)[C@H](Cc2ccncc2)NC(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C25H27FN4O4S/c1-25(2,3)30-35(33,34)21-10-8-20(9-11-21)28-24(32)22(16-17-12-14-27-15-13-17)29-23(31)18-4-6-19(26)7-5-18/h4-15,22,30H,16H2,1-3H3,(H,28,32)(H,29,31)/t22-/m0/s1
InChIKeyUQAUDTSRBDYRFB-QFIPXVFZSA-N
XLogP3.28
TPSA117.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.58
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[4-(tert-butylsulfamoyl)anilino]-1-oxo-3-pyridin-4-ylpropan-2-yl]-4-fluorobenzamide?
The IUPAC name of N-[(2S)-1-[4-(tert-butylsulfamoyl)anilino]-1-oxo-3-pyridin-4-ylpropan-2-yl]-4-fluorobenzamide (CID 142474751) is N-[(2S)-1-[4-(tert-butylsulfamoyl)anilino]-1-oxo-3-pyridin-4-ylpropan-2-yl]-4-fluorobenzamide.
What is the SMILES notation for N-[(2S)-1-[4-(tert-butylsulfamoyl)anilino]-1-oxo-3-pyridin-4-ylpropan-2-yl]-4-fluorobenzamide?
The canonical SMILES for N-[(2S)-1-[4-(tert-butylsulfamoyl)anilino]-1-oxo-3-pyridin-4-ylpropan-2-yl]-4-fluorobenzamide is CC(C)(C)NS(=O)(=O)c1ccc(NC(=O)[C@H](Cc2ccncc2)NC(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of N-[(2S)-1-[4-(tert-butylsulfamoyl)anilino]-1-oxo-3-pyridin-4-ylpropan-2-yl]-4-fluorobenzamide?
The InChIKey is UQAUDTSRBDYRFB-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H27FN4O4S/c1-25(2,3)30-35(33,34)21-10-8-20(9-11-21)28-24(32)22(16-17-12-14-27-15-13-17)29-23(31)18-4-6-19(26)7-5-18/h4-15,22,30H,16H2,1-3H3,(H,28,32)(H,29,31)/t22-/m0/s1.
What are the key properties of N-[(2S)-1-[4-(tert-butylsulfamoyl)anilino]-1-oxo-3-pyridin-4-ylpropan-2-yl]-4-fluorobenzamide?
N-[(2S)-1-[4-(tert-butylsulfamoyl)anilino]-1-oxo-3-pyridin-4-ylpropan-2-yl]-4-fluorobenzamide has a molecular weight of 498.58 g/mol, XLogP of 3.28, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[4-(tert-butylsulfamoyl)anilino]-1-oxo-3-pyridin-4-ylpropan-2-yl]-4-fluorobenzamide is sourced from PubChem (CID 142474751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).