2-[1-(benzenesulfonyl)azetidin-3-yl]-1H-benzimidazole

C16H15N3O2S — CID 90505852

IUPAC2-[1-(benzenesulfonyl)azetidin-3-yl]-1H-benzimidazole
SMILESO=S(=O)(c1ccccc1)N1CC(c2nc3ccccc3[nH]2)C1
InChIInChI=1S/C16H15N3O2S/c20-22(21,13-6-2-1-3-7-13)19-10-12(11-19)16-17-14-8-4-5-9-15(14)18-16/h1-9,12H,10-11H2,(H,17,18)
InChIKeyRYKJVPFZYCCOOC-UHFFFAOYSA-N
MW313.38 g/mol
LogP2.35
Rot. Bonds3

About 2-[1-(benzenesulfonyl)azetidin-3-yl]-1H-benzimidazole

2-[1-(benzenesulfonyl)azetidin-3-yl]-1H-benzimidazole (PubChem CID 90505852) has the molecular formula C16H15N3O2S and a molecular weight of 313.38 g/mol. Its IUPAC name is 2-[1-(benzenesulfonyl)azetidin-3-yl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[1-(benzenesulfonyl)azetidin-3-yl]-1H-benzimidazole
PubChem CID90505852
Molecular FormulaC16H15N3O2S
Molecular Weight313.38 g/mol
Exact Mass313.09
IUPAC Name2-[1-(benzenesulfonyl)azetidin-3-yl]-1H-benzimidazole
SMILESO=S(=O)(c1ccccc1)N1CC(c2nc3ccccc3[nH]2)C1
InChIInChI=1S/C16H15N3O2S/c20-22(21,13-6-2-1-3-7-13)19-10-12(11-19)16-17-14-8-4-5-9-15(14)18-16/h1-9,12H,10-11H2,(H,17,18)
InChIKeyRYKJVPFZYCCOOC-UHFFFAOYSA-N
XLogP2.35
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-(4-tert-butylphenyl)sulfonylazetidin-3-yl]-1H-benzimidazole
CID 90505895
2-[1-[4-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]-1H-benzimidazole
CID 90505893
2-[1-(3,4-dimethylphenyl)sulfonylazetidin-3-yl]-1H-benzimidazole
CID 90505868
2-[1-(2,5-difluorophenyl)sulfonylazetidin-3-yl]-1H-benzimidazole
CID 90505896
[3-(1H-benzimidazol-2-yl)azetidin-1-yl]-(4-piperidin-1-ylsulfonylphenyl)methanone
CID 90505755
molecular hydrogen;2-[1-(4-phenoxyphenyl)sulfonylpiperidin-4-yl]-1H-benzimidazole
CID 142409926
2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-1H-benzimidazole
CID 16582835
2-[1-(3-chlorophenyl)sulfonylpiperidin-4-yl]-1H-benzimidazole
CID 16582836
2-[1-(3,5-dichlorophenyl)sulfonylpiperidin-4-yl]-1H-benzimidazole
CID 18268675
2-(1-benzylsulfonylpiperidin-3-yl)-1H-benzimidazole
CID 91946903
2-(1-propylazetidin-3-yl)-1H-benzimidazole
CID 141153066
2-[1-(2-methylpropyl)azetidin-3-yl]-1H-benzimidazole
CID 66763355

Frequently Asked Questions

What is the IUPAC name of 2-[1-(benzenesulfonyl)azetidin-3-yl]-1H-benzimidazole?
The IUPAC name of 2-[1-(benzenesulfonyl)azetidin-3-yl]-1H-benzimidazole (CID 90505852) is 2-[1-(benzenesulfonyl)azetidin-3-yl]-1H-benzimidazole.
What is the SMILES notation for 2-[1-(benzenesulfonyl)azetidin-3-yl]-1H-benzimidazole?
The canonical SMILES for 2-[1-(benzenesulfonyl)azetidin-3-yl]-1H-benzimidazole is O=S(=O)(c1ccccc1)N1CC(c2nc3ccccc3[nH]2)C1.
What is the InChIKey of 2-[1-(benzenesulfonyl)azetidin-3-yl]-1H-benzimidazole?
The InChIKey is RYKJVPFZYCCOOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2S/c20-22(21,13-6-2-1-3-7-13)19-10-12(11-19)16-17-14-8-4-5-9-15(14)18-16/h1-9,12H,10-11H2,(H,17,18).
What are the key properties of 2-[1-(benzenesulfonyl)azetidin-3-yl]-1H-benzimidazole?
2-[1-(benzenesulfonyl)azetidin-3-yl]-1H-benzimidazole has a molecular weight of 313.38 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(benzenesulfonyl)azetidin-3-yl]-1H-benzimidazole is sourced from PubChem (CID 90505852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).