2-[1-(3,4-dimethylphenyl)sulfonylazetidin-3-yl]-1H-benzimidazole

C18H19N3O2S — CID 90505868

IUPAC2-[1-(3,4-dimethylphenyl)sulfonylazetidin-3-yl]-1H-benzimidazole
SMILESCc1ccc(S(=O)(=O)N2CC(c3nc4ccccc4[nH]3)C2)cc1C
InChIInChI=1S/C18H19N3O2S/c1-12-7-8-15(9-13(12)2)24(22,23)21-10-14(11-21)18-19-16-5-3-4-6-17(16)20-18/h3-9,14H,10-11H2,1-2H3,(H,19,20)
InChIKeyMQHJQVDSDCVAKG-UHFFFAOYSA-N
MW341.44 g/mol
LogP2.97
Rot. Bonds3

About 2-[1-(3,4-dimethylphenyl)sulfonylazetidin-3-yl]-1H-benzimidazole

2-[1-(3,4-dimethylphenyl)sulfonylazetidin-3-yl]-1H-benzimidazole (PubChem CID 90505868) has the molecular formula C18H19N3O2S and a molecular weight of 341.44 g/mol. Its IUPAC name is 2-[1-(3,4-dimethylphenyl)sulfonylazetidin-3-yl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[1-(3,4-dimethylphenyl)sulfonylazetidin-3-yl]-1H-benzimidazole
PubChem CID90505868
Molecular FormulaC18H19N3O2S
Molecular Weight341.44 g/mol
Exact Mass341.12
IUPAC Name2-[1-(3,4-dimethylphenyl)sulfonylazetidin-3-yl]-1H-benzimidazole
SMILESCc1ccc(S(=O)(=O)N2CC(c3nc4ccccc4[nH]3)C2)cc1C
InChIInChI=1S/C18H19N3O2S/c1-12-7-8-15(9-13(12)2)24(22,23)21-10-14(11-21)18-19-16-5-3-4-6-17(16)20-18/h3-9,14H,10-11H2,1-2H3,(H,19,20)
InChIKeyMQHJQVDSDCVAKG-UHFFFAOYSA-N
XLogP2.97
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-(benzenesulfonyl)azetidin-3-yl]-1H-benzimidazole
CID 90505852
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-(2,5-difluorophenyl)sulfonylazetidin-3-yl]-1H-benzimidazole
CID 90505896
1-[3-[3-(6-methyl-1H-benzimidazol-2-yl)azetidin-1-yl]sulfonylphenyl]ethanone
CID 71783831
5-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonyl-1,3-dimethylbenzimidazol-2-one
CID 172895773
[3-(1H-benzimidazol-2-yl)azetidin-1-yl]-(4-piperidin-1-ylsulfonylphenyl)methanone
CID 90505755
2-[1-(3,4-diethoxyphenyl)sulfonylpiperidin-4-yl]-1H-benzimidazole
CID 16582851
2-[1-(3-chlorophenyl)sulfonylpiperidin-4-yl]-1H-benzimidazole
CID 16582836
2-[1-(2-fluorophenyl)sulfonylazetidin-3-yl]-6-methyl-1H-benzimidazole
CID 71783829
2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-1H-benzimidazole
CID 16582835
2-[1-(3,5-dichlorophenyl)sulfonylpiperidin-4-yl]-1H-benzimidazole
CID 18268675

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,4-dimethylphenyl)sulfonylazetidin-3-yl]-1H-benzimidazole?
The IUPAC name of 2-[1-(3,4-dimethylphenyl)sulfonylazetidin-3-yl]-1H-benzimidazole (CID 90505868) is 2-[1-(3,4-dimethylphenyl)sulfonylazetidin-3-yl]-1H-benzimidazole.
What is the SMILES notation for 2-[1-(3,4-dimethylphenyl)sulfonylazetidin-3-yl]-1H-benzimidazole?
The canonical SMILES for 2-[1-(3,4-dimethylphenyl)sulfonylazetidin-3-yl]-1H-benzimidazole is Cc1ccc(S(=O)(=O)N2CC(c3nc4ccccc4[nH]3)C2)cc1C.
What is the InChIKey of 2-[1-(3,4-dimethylphenyl)sulfonylazetidin-3-yl]-1H-benzimidazole?
The InChIKey is MQHJQVDSDCVAKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2S/c1-12-7-8-15(9-13(12)2)24(22,23)21-10-14(11-21)18-19-16-5-3-4-6-17(16)20-18/h3-9,14H,10-11H2,1-2H3,(H,19,20).
What are the key properties of 2-[1-(3,4-dimethylphenyl)sulfonylazetidin-3-yl]-1H-benzimidazole?
2-[1-(3,4-dimethylphenyl)sulfonylazetidin-3-yl]-1H-benzimidazole has a molecular weight of 341.44 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,4-dimethylphenyl)sulfonylazetidin-3-yl]-1H-benzimidazole is sourced from PubChem (CID 90505868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).