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

C23H26N4O4S2 — CID 146503413

IUPACN-[(2S)-1-[4-(tert-butylsulfamoyl)anilino]-1-oxo-3-thiophen-2-ylpropan-2-yl]pyridine-2-carboxamide
SMILESCC(C)(C)NS(=O)(=O)c1ccc(NC(=O)[C@H](Cc2cccs2)NC(=O)c2ccccn2)cc1
InChIInChI=1S/C23H26N4O4S2/c1-23(2,3)27-33(30,31)18-11-9-16(10-12-18)25-22(29)20(15-17-7-6-14-32-17)26-21(28)19-8-4-5-13-24-19/h4-14,20,27H,15H2,1-3H3,(H,25,29)(H,26,28)/t20-/m0/s1
InChIKeyJRLTWODULRIQQA-FQEVSTJZSA-N
MW486.62 g/mol
LogP3.20
Rot. Bonds8

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

N-[(2S)-1-[4-(tert-butylsulfamoyl)anilino]-1-oxo-3-thiophen-2-ylpropan-2-yl]pyridine-2-carboxamide (PubChem CID 146503413) has the molecular formula C23H26N4O4S2 and a molecular weight of 486.62 g/mol. Its IUPAC name is N-[(2S)-1-[4-(tert-butylsulfamoyl)anilino]-1-oxo-3-thiophen-2-ylpropan-2-yl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[4-(tert-butylsulfamoyl)anilino]-1-oxo-3-thiophen-2-ylpropan-2-yl]pyridine-2-carboxamide
PubChem CID146503413
Molecular FormulaC23H26N4O4S2
Molecular Weight486.62 g/mol
Exact Mass486.14
IUPAC NameN-[(2S)-1-[4-(tert-butylsulfamoyl)anilino]-1-oxo-3-thiophen-2-ylpropan-2-yl]pyridine-2-carboxamide
SMILESCC(C)(C)NS(=O)(=O)c1ccc(NC(=O)[C@H](Cc2cccs2)NC(=O)c2ccccn2)cc1
InChIInChI=1S/C23H26N4O4S2/c1-23(2,3)27-33(30,31)18-11-9-16(10-12-18)25-22(29)20(15-17-7-6-14-32-17)26-21(28)19-8-4-5-13-24-19/h4-14,20,27H,15H2,1-3H3,(H,25,29)(H,26,28)/t20-/m0/s1
InChIKeyJRLTWODULRIQQA-FQEVSTJZSA-N
XLogP3.20
TPSA117.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.62
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[4-(tert-butylsulfamoyl)anilino]-1-oxo-3-thiophen-2-ylpropan-2-yl]pyridine-2-carboxamide?
The IUPAC name of N-[(2S)-1-[4-(tert-butylsulfamoyl)anilino]-1-oxo-3-thiophen-2-ylpropan-2-yl]pyridine-2-carboxamide (CID 146503413) is N-[(2S)-1-[4-(tert-butylsulfamoyl)anilino]-1-oxo-3-thiophen-2-ylpropan-2-yl]pyridine-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-[4-(tert-butylsulfamoyl)anilino]-1-oxo-3-thiophen-2-ylpropan-2-yl]pyridine-2-carboxamide?
The canonical SMILES for N-[(2S)-1-[4-(tert-butylsulfamoyl)anilino]-1-oxo-3-thiophen-2-ylpropan-2-yl]pyridine-2-carboxamide is CC(C)(C)NS(=O)(=O)c1ccc(NC(=O)[C@H](Cc2cccs2)NC(=O)c2ccccn2)cc1.
What is the InChIKey of N-[(2S)-1-[4-(tert-butylsulfamoyl)anilino]-1-oxo-3-thiophen-2-ylpropan-2-yl]pyridine-2-carboxamide?
The InChIKey is JRLTWODULRIQQA-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H26N4O4S2/c1-23(2,3)27-33(30,31)18-11-9-16(10-12-18)25-22(29)20(15-17-7-6-14-32-17)26-21(28)19-8-4-5-13-24-19/h4-14,20,27H,15H2,1-3H3,(H,25,29)(H,26,28)/t20-/m0/s1.
What are the key properties of N-[(2S)-1-[4-(tert-butylsulfamoyl)anilino]-1-oxo-3-thiophen-2-ylpropan-2-yl]pyridine-2-carboxamide?
N-[(2S)-1-[4-(tert-butylsulfamoyl)anilino]-1-oxo-3-thiophen-2-ylpropan-2-yl]pyridine-2-carboxamide has a molecular weight of 486.62 g/mol, XLogP of 3.20, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[4-(tert-butylsulfamoyl)anilino]-1-oxo-3-thiophen-2-ylpropan-2-yl]pyridine-2-carboxamide is sourced from PubChem (CID 146503413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).