N-[(2S)-1-[4-(tert-butylsulfamoyl)anilino]-1-oxo-3-phenylpropan-2-yl]pyridine-3-carboxamide

C25H28N4O4S — CID 170795346

IUPACN-[(2S)-1-[4-(tert-butylsulfamoyl)anilino]-1-oxo-3-phenylpropan-2-yl]pyridine-3-carboxamide
SMILESCC(C)(C)NS(=O)(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2cccnc2)cc1
InChIInChI=1S/C25H28N4O4S/c1-25(2,3)29-34(32,33)21-13-11-20(12-14-21)27-24(31)22(16-18-8-5-4-6-9-18)28-23(30)19-10-7-15-26-17-19/h4-15,17,22,29H,16H2,1-3H3,(H,27,31)(H,28,30)/t22-/m0/s1
InChIKeyRNNLAPOLKUTQEX-QFIPXVFZSA-N
MW480.59 g/mol
LogP3.14
Rot. Bonds8

About N-[(2S)-1-[4-(tert-butylsulfamoyl)anilino]-1-oxo-3-phenylpropan-2-yl]pyridine-3-carboxamide

N-[(2S)-1-[4-(tert-butylsulfamoyl)anilino]-1-oxo-3-phenylpropan-2-yl]pyridine-3-carboxamide (PubChem CID 170795346) has the molecular formula C25H28N4O4S and a molecular weight of 480.59 g/mol. Its IUPAC name is N-[(2S)-1-[4-(tert-butylsulfamoyl)anilino]-1-oxo-3-phenylpropan-2-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[4-(tert-butylsulfamoyl)anilino]-1-oxo-3-phenylpropan-2-yl]pyridine-3-carboxamide
PubChem CID170795346
Molecular FormulaC25H28N4O4S
Molecular Weight480.59 g/mol
Exact Mass480.18
IUPAC NameN-[(2S)-1-[4-(tert-butylsulfamoyl)anilino]-1-oxo-3-phenylpropan-2-yl]pyridine-3-carboxamide
SMILESCC(C)(C)NS(=O)(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2cccnc2)cc1
InChIInChI=1S/C25H28N4O4S/c1-25(2,3)29-34(32,33)21-13-11-20(12-14-21)27-24(31)22(16-18-8-5-4-6-9-18)28-23(30)19-10-7-15-26-17-19/h4-15,17,22,29H,16H2,1-3H3,(H,27,31)(H,28,30)/t22-/m0/s1
InChIKeyRNNLAPOLKUTQEX-QFIPXVFZSA-N
XLogP3.14
TPSA117.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.59
LogP ≤ 53.14
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-phenylpropan-2-yl]pyridine-3-carboxamide?
The IUPAC name of N-[(2S)-1-[4-(tert-butylsulfamoyl)anilino]-1-oxo-3-phenylpropan-2-yl]pyridine-3-carboxamide (CID 170795346) is N-[(2S)-1-[4-(tert-butylsulfamoyl)anilino]-1-oxo-3-phenylpropan-2-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[(2S)-1-[4-(tert-butylsulfamoyl)anilino]-1-oxo-3-phenylpropan-2-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[(2S)-1-[4-(tert-butylsulfamoyl)anilino]-1-oxo-3-phenylpropan-2-yl]pyridine-3-carboxamide is CC(C)(C)NS(=O)(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2cccnc2)cc1.
What is the InChIKey of N-[(2S)-1-[4-(tert-butylsulfamoyl)anilino]-1-oxo-3-phenylpropan-2-yl]pyridine-3-carboxamide?
The InChIKey is RNNLAPOLKUTQEX-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H28N4O4S/c1-25(2,3)29-34(32,33)21-13-11-20(12-14-21)27-24(31)22(16-18-8-5-4-6-9-18)28-23(30)19-10-7-15-26-17-19/h4-15,17,22,29H,16H2,1-3H3,(H,27,31)(H,28,30)/t22-/m0/s1.
What are the key properties of N-[(2S)-1-[4-(tert-butylsulfamoyl)anilino]-1-oxo-3-phenylpropan-2-yl]pyridine-3-carboxamide?
N-[(2S)-1-[4-(tert-butylsulfamoyl)anilino]-1-oxo-3-phenylpropan-2-yl]pyridine-3-carboxamide has a molecular weight of 480.59 g/mol, XLogP of 3.14, 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-phenylpropan-2-yl]pyridine-3-carboxamide is sourced from PubChem (CID 170795346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).