N-[3-(6-chloro-1,3-benzoxazol-2-yl)-1-bicyclo[1.1.1]pentanyl]-5-methylsulfonylfuran-2-carboxamide

C18H15ClN2O5S — CID 163379021

IUPACN-[3-(6-chloro-1,3-benzoxazol-2-yl)-1-bicyclo[1.1.1]pentanyl]-5-methylsulfonylfuran-2-carboxamide
SMILESCS(=O)(=O)c1ccc(C(=O)NC23CC(c4nc5ccc(Cl)cc5o4)(C2)C3)o1
InChIInChI=1S/C18H15ClN2O5S/c1-27(23,24)14-5-4-12(25-14)15(22)21-18-7-17(8-18,9-18)16-20-11-3-2-10(19)6-13(11)26-16/h2-6H,7-9H2,1H3,(H,21,22)
InChIKeySPDZNIHEIFEEQM-UHFFFAOYSA-N
MW406.85 g/mol
LogP3.08
Rot. Bonds4

About N-[3-(6-chloro-1,3-benzoxazol-2-yl)-1-bicyclo[1.1.1]pentanyl]-5-methylsulfonylfuran-2-carboxamide

N-[3-(6-chloro-1,3-benzoxazol-2-yl)-1-bicyclo[1.1.1]pentanyl]-5-methylsulfonylfuran-2-carboxamide (PubChem CID 163379021) has the molecular formula C18H15ClN2O5S and a molecular weight of 406.85 g/mol. Its IUPAC name is N-[3-(6-chloro-1,3-benzoxazol-2-yl)-1-bicyclo[1.1.1]pentanyl]-5-methylsulfonylfuran-2-carboxamide.

Molecular Properties

Compound NameN-[3-(6-chloro-1,3-benzoxazol-2-yl)-1-bicyclo[1.1.1]pentanyl]-5-methylsulfonylfuran-2-carboxamide
PubChem CID163379021
Molecular FormulaC18H15ClN2O5S
Molecular Weight406.85 g/mol
Exact Mass406.04
IUPAC NameN-[3-(6-chloro-1,3-benzoxazol-2-yl)-1-bicyclo[1.1.1]pentanyl]-5-methylsulfonylfuran-2-carboxamide
SMILESCS(=O)(=O)c1ccc(C(=O)NC23CC(c4nc5ccc(Cl)cc5o4)(C2)C3)o1
InChIInChI=1S/C18H15ClN2O5S/c1-27(23,24)14-5-4-12(25-14)15(22)21-18-7-17(8-18,9-18)16-20-11-3-2-10(19)6-13(11)26-16/h2-6H,7-9H2,1H3,(H,21,22)
InChIKeySPDZNIHEIFEEQM-UHFFFAOYSA-N
XLogP3.08
TPSA102.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.85
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-(5-chloro-1,3-benzoxazol-2-yl)-1-bicyclo[1.1.1]pentanyl]-5-(cyclopropylsulfonimidoyl)furan-2-carboxamide
CID 163379074
N-[3-(5-chloro-1,3-benzoxazol-2-yl)-1-bicyclo[1.1.1]pentanyl]-5-[(S)-methylsulfinyl]furan-2-carboxamide
CID 163379050
5-[bromo(methylsulfonyl)methyl]-N-[3-(6-chloro-1,3-benzothiazol-2-yl)-1-bicyclo[1.1.1]pentanyl]furan-2-carboxamide
CID 164907446
N-[3-(5-chloro-1,3-benzothiazol-2-yl)-1-bicyclo[1.1.1]pentanyl]-5-(2-methoxyethylsulfonyl)furan-2-carboxamide
CID 164907448
N-[3-(6-chloro-1,3-benzothiazol-2-yl)-1-bicyclo[1.1.1]pentanyl]-2-(2-methylsulfonylpropan-2-yl)-1,3-oxazole-5-carboxamide
CID 164907663
N-[3-(6-chloro-1,3-benzothiazol-2-yl)-1-bicyclo[1.1.1]pentanyl]-5-(cyclopropylmethylsulfinyl)furan-2-carboxamide
CID 164907591
N-methyl-5-methylsulfonylfuran-2-carboxamide
CID 126970956
N-[3-(6-fluoro-1,3-benzothiazol-2-yl)-1-bicyclo[1.1.1]pentanyl]-5-(1-methylsulfonylcyclopropyl)furan-2-carboxamide
CID 164907485
6-chloro-2-(4-methylsulfonylpiperazin-1-yl)-1,3-benzoxazole
CID 166603660
N-(4-acetamidophenyl)-5-methylsulfonylfuran-2-carboxamide
CID 155412686
N-[3-(5-bromo-1,3-benzothiazol-2-yl)-1-bicyclo[1.1.1]pentanyl]-5-(1-methylsulfonylcyclopropyl)furan-2-carboxamide
CID 164907580
1-(6-chloro-1,3-benzoxazol-2-yl)-3-[(4-methylphenyl)methyl]urea
CID 118026712

Frequently Asked Questions

What is the IUPAC name of N-[3-(6-chloro-1,3-benzoxazol-2-yl)-1-bicyclo[1.1.1]pentanyl]-5-methylsulfonylfuran-2-carboxamide?
The IUPAC name of N-[3-(6-chloro-1,3-benzoxazol-2-yl)-1-bicyclo[1.1.1]pentanyl]-5-methylsulfonylfuran-2-carboxamide (CID 163379021) is N-[3-(6-chloro-1,3-benzoxazol-2-yl)-1-bicyclo[1.1.1]pentanyl]-5-methylsulfonylfuran-2-carboxamide.
What is the SMILES notation for N-[3-(6-chloro-1,3-benzoxazol-2-yl)-1-bicyclo[1.1.1]pentanyl]-5-methylsulfonylfuran-2-carboxamide?
The canonical SMILES for N-[3-(6-chloro-1,3-benzoxazol-2-yl)-1-bicyclo[1.1.1]pentanyl]-5-methylsulfonylfuran-2-carboxamide is CS(=O)(=O)c1ccc(C(=O)NC23CC(c4nc5ccc(Cl)cc5o4)(C2)C3)o1.
What is the InChIKey of N-[3-(6-chloro-1,3-benzoxazol-2-yl)-1-bicyclo[1.1.1]pentanyl]-5-methylsulfonylfuran-2-carboxamide?
The InChIKey is SPDZNIHEIFEEQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2O5S/c1-27(23,24)14-5-4-12(25-14)15(22)21-18-7-17(8-18,9-18)16-20-11-3-2-10(19)6-13(11)26-16/h2-6H,7-9H2,1H3,(H,21,22).
What are the key properties of N-[3-(6-chloro-1,3-benzoxazol-2-yl)-1-bicyclo[1.1.1]pentanyl]-5-methylsulfonylfuran-2-carboxamide?
N-[3-(6-chloro-1,3-benzoxazol-2-yl)-1-bicyclo[1.1.1]pentanyl]-5-methylsulfonylfuran-2-carboxamide has a molecular weight of 406.85 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(6-chloro-1,3-benzoxazol-2-yl)-1-bicyclo[1.1.1]pentanyl]-5-methylsulfonylfuran-2-carboxamide is sourced from PubChem (CID 163379021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).