N-[4-(5-chloro-1,3-benzoxazol-2-yl)cyclohexyl]-5-(propanoylsulfamoyl)furan-2-carboxamide

C21H22ClN3O6S — CID 170202871

IUPACN-[4-(5-chloro-1,3-benzoxazol-2-yl)cyclohexyl]-5-(propanoylsulfamoyl)furan-2-carboxamide
SMILESCCC(=O)NS(=O)(=O)c1ccc(C(=O)NC2CCC(c3nc4cc(Cl)ccc4o3)CC2)o1
InChIInChI=1S/C21H22ClN3O6S/c1-2-18(26)25-32(28,29)19-10-9-17(30-19)20(27)23-14-6-3-12(4-7-14)21-24-15-11-13(22)5-8-16(15)31-21/h5,8-12,14H,2-4,6-7H2,1H3,(H,23,27)(H,25,26)
InChIKeyXATLITPCSITUDT-UHFFFAOYSA-N
MW479.94 g/mol
LogP3.75
Rot. Bonds6

About N-[4-(5-chloro-1,3-benzoxazol-2-yl)cyclohexyl]-5-(propanoylsulfamoyl)furan-2-carboxamide

N-[4-(5-chloro-1,3-benzoxazol-2-yl)cyclohexyl]-5-(propanoylsulfamoyl)furan-2-carboxamide (PubChem CID 170202871) has the molecular formula C21H22ClN3O6S and a molecular weight of 479.94 g/mol. Its IUPAC name is N-[4-(5-chloro-1,3-benzoxazol-2-yl)cyclohexyl]-5-(propanoylsulfamoyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-[4-(5-chloro-1,3-benzoxazol-2-yl)cyclohexyl]-5-(propanoylsulfamoyl)furan-2-carboxamide
PubChem CID170202871
Molecular FormulaC21H22ClN3O6S
Molecular Weight479.94 g/mol
Exact Mass479.09
IUPAC NameN-[4-(5-chloro-1,3-benzoxazol-2-yl)cyclohexyl]-5-(propanoylsulfamoyl)furan-2-carboxamide
SMILESCCC(=O)NS(=O)(=O)c1ccc(C(=O)NC2CCC(c3nc4cc(Cl)ccc4o3)CC2)o1
InChIInChI=1S/C21H22ClN3O6S/c1-2-18(26)25-32(28,29)19-10-9-17(30-19)20(27)23-14-6-3-12(4-7-14)21-24-15-11-13(22)5-8-16(15)31-21/h5,8-12,14H,2-4,6-7H2,1H3,(H,23,27)(H,25,26)
InChIKeyXATLITPCSITUDT-UHFFFAOYSA-N
XLogP3.75
TPSA131.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.94
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-(5-chloro-1,3-benzoxazol-2-yl)cyclohexyl]-5-(propanoylsulfamoyl)furan-2-carboxamide?
The IUPAC name of N-[4-(5-chloro-1,3-benzoxazol-2-yl)cyclohexyl]-5-(propanoylsulfamoyl)furan-2-carboxamide (CID 170202871) is N-[4-(5-chloro-1,3-benzoxazol-2-yl)cyclohexyl]-5-(propanoylsulfamoyl)furan-2-carboxamide.
What is the SMILES notation for N-[4-(5-chloro-1,3-benzoxazol-2-yl)cyclohexyl]-5-(propanoylsulfamoyl)furan-2-carboxamide?
The canonical SMILES for N-[4-(5-chloro-1,3-benzoxazol-2-yl)cyclohexyl]-5-(propanoylsulfamoyl)furan-2-carboxamide is CCC(=O)NS(=O)(=O)c1ccc(C(=O)NC2CCC(c3nc4cc(Cl)ccc4o3)CC2)o1.
What is the InChIKey of N-[4-(5-chloro-1,3-benzoxazol-2-yl)cyclohexyl]-5-(propanoylsulfamoyl)furan-2-carboxamide?
The InChIKey is XATLITPCSITUDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O6S/c1-2-18(26)25-32(28,29)19-10-9-17(30-19)20(27)23-14-6-3-12(4-7-14)21-24-15-11-13(22)5-8-16(15)31-21/h5,8-12,14H,2-4,6-7H2,1H3,(H,23,27)(H,25,26).
What are the key properties of N-[4-(5-chloro-1,3-benzoxazol-2-yl)cyclohexyl]-5-(propanoylsulfamoyl)furan-2-carboxamide?
N-[4-(5-chloro-1,3-benzoxazol-2-yl)cyclohexyl]-5-(propanoylsulfamoyl)furan-2-carboxamide has a molecular weight of 479.94 g/mol, XLogP of 3.75, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(5-chloro-1,3-benzoxazol-2-yl)cyclohexyl]-5-(propanoylsulfamoyl)furan-2-carboxamide is sourced from PubChem (CID 170202871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).