N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-5-(oxetan-3-ylmethylsulfonimidoyl)furan-2-carboxamide

C23H24ClN3O5S — CID 163379116

IUPACN-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-5-(oxetan-3-ylmethylsulfonimidoyl)furan-2-carboxamide
SMILES[H]N=S(=O)(CC1COC1)c1ccc(C(=O)NC2CC3(C2)CC(c2nc4cc(Cl)ccc4o2)C3)o1
InChIInChI=1S/C23H24ClN3O5S/c24-15-1-2-18-17(5-15)27-22(32-18)14-6-23(7-14)8-16(9-23)26-21(28)19-3-4-20(31-19)33(25,29)12-13-10-30-11-13/h1-5,13-14,16,25H,6-12H2,(H,26,28)
InChIKeyRZQWVLZFTANCMH-UHFFFAOYSA-N
MW489.98 g/mol
LogP4.58
Rot. Bonds6

About N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-5-(oxetan-3-ylmethylsulfonimidoyl)furan-2-carboxamide

N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-5-(oxetan-3-ylmethylsulfonimidoyl)furan-2-carboxamide (PubChem CID 163379116) has the molecular formula C23H24ClN3O5S and a molecular weight of 489.98 g/mol. Its IUPAC name is N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-5-(oxetan-3-ylmethylsulfonimidoyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-5-(oxetan-3-ylmethylsulfonimidoyl)furan-2-carboxamide
PubChem CID163379116
Molecular FormulaC23H24ClN3O5S
Molecular Weight489.98 g/mol
Exact Mass489.11
IUPAC NameN-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-5-(oxetan-3-ylmethylsulfonimidoyl)furan-2-carboxamide
SMILES[H]N=S(=O)(CC1COC1)c1ccc(C(=O)NC2CC3(C2)CC(c2nc4cc(Cl)ccc4o2)C3)o1
InChIInChI=1S/C23H24ClN3O5S/c24-15-1-2-18-17(5-15)27-22(32-18)14-6-23(7-14)8-16(9-23)26-21(28)19-3-4-20(31-19)33(25,29)12-13-10-30-11-13/h1-5,13-14,16,25H,6-12H2,(H,26,28)
InChIKeyRZQWVLZFTANCMH-UHFFFAOYSA-N
XLogP4.58
TPSA118.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.98
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-5-[(3,3-difluorocyclobutyl)methylsulfonyl]furan-2-carboxamide
CID 163379207
N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-5-(pyrrolidin-1-ylsulfonimidoyl)furan-2-carboxamide
CID 163379189
N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-5-(cyclopropylsulfonylmethyl)furan-2-carboxamide
CID 163379209
N-[5-[[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]carbamoyl]furan-2-yl]sulfonyloxathiolane-3-carboxamide
CID 175937343
N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-5-(2-methylpropylsulfinyl)furan-2-carboxamide
CID 163379229
N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-5-[(1,1-dioxothiane-3-carbonyl)sulfamoyl]furan-2-carboxamide
CID 163379163
N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-3-sulfamoylpropanamide
CID 163378899
3-bromo-N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]furan-2-carboxamide
CID 163379254
N-[4-(5-chloro-1,3-benzoxazol-2-yl)cyclohexyl]-5-(propanoylsulfamoyl)furan-2-carboxamide
CID 170202871
methyl 4-[[5-[[4-(5-chloro-1,3-benzoxazol-2-yl)cyclohexyl]carbamoyl]furan-2-yl]sulfonylamino]-4-oxobutanoate
CID 170202907
methyl 4-[[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]carbamoyl]pyridine-2-carboxylate
CID 163378961
N-[6-(5-methyl-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-5-(methylsulfinimidoyl)furan-2-carboxamide
CID 163379219

Frequently Asked Questions

What is the IUPAC name of N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-5-(oxetan-3-ylmethylsulfonimidoyl)furan-2-carboxamide?
The IUPAC name of N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-5-(oxetan-3-ylmethylsulfonimidoyl)furan-2-carboxamide (CID 163379116) is N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-5-(oxetan-3-ylmethylsulfonimidoyl)furan-2-carboxamide.
What is the SMILES notation for N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-5-(oxetan-3-ylmethylsulfonimidoyl)furan-2-carboxamide?
The canonical SMILES for N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-5-(oxetan-3-ylmethylsulfonimidoyl)furan-2-carboxamide is [H]N=S(=O)(CC1COC1)c1ccc(C(=O)NC2CC3(C2)CC(c2nc4cc(Cl)ccc4o2)C3)o1.
What is the InChIKey of N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-5-(oxetan-3-ylmethylsulfonimidoyl)furan-2-carboxamide?
The InChIKey is RZQWVLZFTANCMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O5S/c24-15-1-2-18-17(5-15)27-22(32-18)14-6-23(7-14)8-16(9-23)26-21(28)19-3-4-20(31-19)33(25,29)12-13-10-30-11-13/h1-5,13-14,16,25H,6-12H2,(H,26,28).
What are the key properties of N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-5-(oxetan-3-ylmethylsulfonimidoyl)furan-2-carboxamide?
N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-5-(oxetan-3-ylmethylsulfonimidoyl)furan-2-carboxamide has a molecular weight of 489.98 g/mol, XLogP of 4.58, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-5-(oxetan-3-ylmethylsulfonimidoyl)furan-2-carboxamide is sourced from PubChem (CID 163379116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).