5-(tert-butylsulfamoyl)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]furan-2-carboxamide

C22H26FN5O4S — CID 55668367

IUPAC5-(tert-butylsulfamoyl)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]furan-2-carboxamide
SMILESCC(C)(C)NS(=O)(=O)c1ccc(C(=O)Nc2cc(-c3nnc4n3CCCCC4)ccc2F)o1
InChIInChI=1S/C22H26FN5O4S/c1-22(2,3)27-33(30,31)19-11-10-17(32-19)21(29)24-16-13-14(8-9-15(16)23)20-26-25-18-7-5-4-6-12-28(18)20/h8-11,13,27H,4-7,12H2,1-3H3,(H,24,29)
InChIKeyCVBRZCZPTKEQEA-UHFFFAOYSA-N
MW475.55 g/mol
LogP3.73
Rot. Bonds5

About 5-(tert-butylsulfamoyl)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]furan-2-carboxamide

5-(tert-butylsulfamoyl)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]furan-2-carboxamide (PubChem CID 55668367) has the molecular formula C22H26FN5O4S and a molecular weight of 475.55 g/mol. Its IUPAC name is 5-(tert-butylsulfamoyl)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-(tert-butylsulfamoyl)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]furan-2-carboxamide
PubChem CID55668367
Molecular FormulaC22H26FN5O4S
Molecular Weight475.55 g/mol
Exact Mass475.17
IUPAC Name5-(tert-butylsulfamoyl)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]furan-2-carboxamide
SMILESCC(C)(C)NS(=O)(=O)c1ccc(C(=O)Nc2cc(-c3nnc4n3CCCCC4)ccc2F)o1
InChIInChI=1S/C22H26FN5O4S/c1-22(2,3)27-33(30,31)19-11-10-17(32-19)21(29)24-16-13-14(8-9-15(16)23)20-26-25-18-7-5-4-6-12-28(18)20/h8-11,13,27H,4-7,12H2,1-3H3,(H,24,29)
InChIKeyCVBRZCZPTKEQEA-UHFFFAOYSA-N
XLogP3.73
TPSA119.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(tert-butylsulfamoyl)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]furan-2-carboxamide?
The IUPAC name of 5-(tert-butylsulfamoyl)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]furan-2-carboxamide (CID 55668367) is 5-(tert-butylsulfamoyl)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]furan-2-carboxamide.
What is the SMILES notation for 5-(tert-butylsulfamoyl)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]furan-2-carboxamide?
The canonical SMILES for 5-(tert-butylsulfamoyl)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]furan-2-carboxamide is CC(C)(C)NS(=O)(=O)c1ccc(C(=O)Nc2cc(-c3nnc4n3CCCCC4)ccc2F)o1.
What is the InChIKey of 5-(tert-butylsulfamoyl)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]furan-2-carboxamide?
The InChIKey is CVBRZCZPTKEQEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN5O4S/c1-22(2,3)27-33(30,31)19-11-10-17(32-19)21(29)24-16-13-14(8-9-15(16)23)20-26-25-18-7-5-4-6-12-28(18)20/h8-11,13,27H,4-7,12H2,1-3H3,(H,24,29).
What are the key properties of 5-(tert-butylsulfamoyl)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]furan-2-carboxamide?
5-(tert-butylsulfamoyl)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]furan-2-carboxamide has a molecular weight of 475.55 g/mol, XLogP of 3.73, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(tert-butylsulfamoyl)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]furan-2-carboxamide is sourced from PubChem (CID 55668367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).