N-[6-(5-chloro-1,3-benzothiazol-2-yl)spiro[3.3]heptan-2-yl]-5-(3,3-difluoroazetidin-1-yl)sulfonylfuran-2-carboxamide

C22H20ClF2N3O4S2 — CID 166178058

IUPACN-[6-(5-chloro-1,3-benzothiazol-2-yl)spiro[3.3]heptan-2-yl]-5-(3,3-difluoroazetidin-1-yl)sulfonylfuran-2-carboxamide
SMILESO=C(NC1CC2(C1)CC(c1nc3cc(Cl)ccc3s1)C2)c1ccc(S(=O)(=O)N2CC(F)(F)C2)o1
InChIInChI=1S/C22H20ClF2N3O4S2/c23-13-1-3-17-15(5-13)27-20(33-17)12-6-21(7-12)8-14(9-21)26-19(29)16-2-4-18(32-16)34(30,31)28-10-22(24,25)11-28/h1-5,12,14H,6-11H2,(H,26,29)
InChIKeyLIIBNATUBDNJEM-UHFFFAOYSA-N
MW528.00 g/mol
LogP4.64
Rot. Bonds5

About N-[6-(5-chloro-1,3-benzothiazol-2-yl)spiro[3.3]heptan-2-yl]-5-(3,3-difluoroazetidin-1-yl)sulfonylfuran-2-carboxamide

N-[6-(5-chloro-1,3-benzothiazol-2-yl)spiro[3.3]heptan-2-yl]-5-(3,3-difluoroazetidin-1-yl)sulfonylfuran-2-carboxamide (PubChem CID 166178058) has the molecular formula C22H20ClF2N3O4S2 and a molecular weight of 528.00 g/mol. Its IUPAC name is N-[6-(5-chloro-1,3-benzothiazol-2-yl)spiro[3.3]heptan-2-yl]-5-(3,3-difluoroazetidin-1-yl)sulfonylfuran-2-carboxamide.

Molecular Properties

Compound NameN-[6-(5-chloro-1,3-benzothiazol-2-yl)spiro[3.3]heptan-2-yl]-5-(3,3-difluoroazetidin-1-yl)sulfonylfuran-2-carboxamide
PubChem CID166178058
Molecular FormulaC22H20ClF2N3O4S2
Molecular Weight528.00 g/mol
Exact Mass527.06
IUPAC NameN-[6-(5-chloro-1,3-benzothiazol-2-yl)spiro[3.3]heptan-2-yl]-5-(3,3-difluoroazetidin-1-yl)sulfonylfuran-2-carboxamide
SMILESO=C(NC1CC2(C1)CC(c1nc3cc(Cl)ccc3s1)C2)c1ccc(S(=O)(=O)N2CC(F)(F)C2)o1
InChIInChI=1S/C22H20ClF2N3O4S2/c23-13-1-3-17-15(5-13)27-20(33-17)12-6-21(7-12)8-14(9-21)26-19(29)16-2-4-18(32-16)34(30,31)28-10-22(24,25)11-28/h1-5,12,14H,6-11H2,(H,26,29)
InChIKeyLIIBNATUBDNJEM-UHFFFAOYSA-N
XLogP4.64
TPSA92.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.00
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-(azetidin-1-ylsulfonyl)-N-[6-(5-methyl-1,3-benzothiazol-2-yl)spiro[3.3]heptan-2-yl]furan-2-carboxamide
CID 170294145
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-benzothiazol-2-yl)spiro[3.3]heptan-2-yl]-2-(methanesulfonamido)pyridine-4-carboxamide
CID 175922324
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-benzothiazol-2-yl)spiro[3.3]heptan-2-yl]-2-(methylsulfonimidoyl)pyridine-4-carboxamide
CID 168664505
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-(cyclopropylsulfonylmethyl)furan-2-carboxamide
CID 163379209
N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-5-(oxetan-3-ylmethylsulfonimidoyl)furan-2-carboxamide
CID 163379116
3-[2-(5-chloro-1,3-benzothiazol-2-yl)spiro[3.3]heptan-6-yl]-5-(2-methylsulfonylpropan-2-yl)furan-2-carboxamide
CID 175748580
N-[6-(5-methyl-1,3-benzothiazol-2-yl)spiro[3.3]heptan-2-yl]-3-(trifluoromethyl)benzamide
CID 170294053
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]-5-(2-methylpropylsulfinyl)furan-2-carboxamide
CID 163379229

Frequently Asked Questions

What is the IUPAC name of N-[6-(5-chloro-1,3-benzothiazol-2-yl)spiro[3.3]heptan-2-yl]-5-(3,3-difluoroazetidin-1-yl)sulfonylfuran-2-carboxamide?
The IUPAC name of N-[6-(5-chloro-1,3-benzothiazol-2-yl)spiro[3.3]heptan-2-yl]-5-(3,3-difluoroazetidin-1-yl)sulfonylfuran-2-carboxamide (CID 166178058) is N-[6-(5-chloro-1,3-benzothiazol-2-yl)spiro[3.3]heptan-2-yl]-5-(3,3-difluoroazetidin-1-yl)sulfonylfuran-2-carboxamide.
What is the SMILES notation for N-[6-(5-chloro-1,3-benzothiazol-2-yl)spiro[3.3]heptan-2-yl]-5-(3,3-difluoroazetidin-1-yl)sulfonylfuran-2-carboxamide?
The canonical SMILES for N-[6-(5-chloro-1,3-benzothiazol-2-yl)spiro[3.3]heptan-2-yl]-5-(3,3-difluoroazetidin-1-yl)sulfonylfuran-2-carboxamide is O=C(NC1CC2(C1)CC(c1nc3cc(Cl)ccc3s1)C2)c1ccc(S(=O)(=O)N2CC(F)(F)C2)o1.
What is the InChIKey of N-[6-(5-chloro-1,3-benzothiazol-2-yl)spiro[3.3]heptan-2-yl]-5-(3,3-difluoroazetidin-1-yl)sulfonylfuran-2-carboxamide?
The InChIKey is LIIBNATUBDNJEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF2N3O4S2/c23-13-1-3-17-15(5-13)27-20(33-17)12-6-21(7-12)8-14(9-21)26-19(29)16-2-4-18(32-16)34(30,31)28-10-22(24,25)11-28/h1-5,12,14H,6-11H2,(H,26,29).
What are the key properties of N-[6-(5-chloro-1,3-benzothiazol-2-yl)spiro[3.3]heptan-2-yl]-5-(3,3-difluoroazetidin-1-yl)sulfonylfuran-2-carboxamide?
N-[6-(5-chloro-1,3-benzothiazol-2-yl)spiro[3.3]heptan-2-yl]-5-(3,3-difluoroazetidin-1-yl)sulfonylfuran-2-carboxamide has a molecular weight of 528.00 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(5-chloro-1,3-benzothiazol-2-yl)spiro[3.3]heptan-2-yl]-5-(3,3-difluoroazetidin-1-yl)sulfonylfuran-2-carboxamide is sourced from PubChem (CID 166178058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).