2-[1-(cyclopropylmethylsulfonyl)-3,3-dimethylazetidin-2-yl]-1-methylimidazole

C13H21N3O2S — CID 128582413

IUPAC2-[1-(cyclopropylmethylsulfonyl)-3,3-dimethylazetidin-2-yl]-1-methylimidazole
SMILESCn1ccnc1C1N(S(=O)(=O)CC2CC2)CC1(C)C
InChIInChI=1S/C13H21N3O2S/c1-13(2)9-16(19(17,18)8-10-4-5-10)11(13)12-14-6-7-15(12)3/h6-7,10-11H,4-5,8-9H2,1-3H3
InChIKeyYUNLMOKIJPQUQN-UHFFFAOYSA-N
MW283.40 g/mol
LogP1.54
Rot. Bonds4

About 2-[1-(cyclopropylmethylsulfonyl)-3,3-dimethylazetidin-2-yl]-1-methylimidazole

2-[1-(cyclopropylmethylsulfonyl)-3,3-dimethylazetidin-2-yl]-1-methylimidazole (PubChem CID 128582413) has the molecular formula C13H21N3O2S and a molecular weight of 283.40 g/mol. Its IUPAC name is 2-[1-(cyclopropylmethylsulfonyl)-3,3-dimethylazetidin-2-yl]-1-methylimidazole.

Molecular Properties

Compound Name2-[1-(cyclopropylmethylsulfonyl)-3,3-dimethylazetidin-2-yl]-1-methylimidazole
PubChem CID128582413
Molecular FormulaC13H21N3O2S
Molecular Weight283.40 g/mol
Exact Mass283.14
IUPAC Name2-[1-(cyclopropylmethylsulfonyl)-3,3-dimethylazetidin-2-yl]-1-methylimidazole
SMILESCn1ccnc1C1N(S(=O)(=O)CC2CC2)CC1(C)C
InChIInChI=1S/C13H21N3O2S/c1-13(2)9-16(19(17,18)8-10-4-5-10)11(13)12-14-6-7-15(12)3/h6-7,10-11H,4-5,8-9H2,1-3H3
InChIKeyYUNLMOKIJPQUQN-UHFFFAOYSA-N
XLogP1.54
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3,3-dimethyl-2-(1-methylimidazol-2-yl)azetidin-1-yl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanone
CID 138033333
[4-(1-methylimidazol-2-yl)cyclohexyl]methanamine
CID 130002884
1-cyclopentyl-N-[(2S,3S)-2-(1-methylimidazol-2-yl)oxolan-3-yl]methanesulfonamide
CID 127958223
[3,3-dimethyl-2-(1-methylimidazol-2-yl)azetidin-1-yl]-(5-phenyl-2H-triazol-4-yl)methanone
CID 167784318
2-cyclopentyl-1-methylimidazole
CID 83382106
(4-ethylcyclohexyl)-(1-methylimidazol-2-yl)methanol
CID 65393926
trans-(1R,2S)-2-(1-methylimidazol-2-yl)cyclohexan-1-ol
CID 7140327
1-cyclopropylsulfonyl-2-(1-methylimidazol-2-yl)piperazine;hydrochloride
CID 120895125
1-(4-ethylcyclohexyl)-3-(1-methylimidazol-2-yl)propan-1-amine
CID 114530310
4,4-dimethyl-2-(1-methylimidazol-2-yl)cyclohexan-1-amine
CID 81014981
4-ethyl-N-[(1-methylimidazol-2-yl)methyl]cyclohexan-1-amine
CID 61470208
1-(2-methoxyethylsulfonyl)-2-(1-methylimidazol-2-yl)piperazine
CID 120894912

Frequently Asked Questions

What is the IUPAC name of 2-[1-(cyclopropylmethylsulfonyl)-3,3-dimethylazetidin-2-yl]-1-methylimidazole?
The IUPAC name of 2-[1-(cyclopropylmethylsulfonyl)-3,3-dimethylazetidin-2-yl]-1-methylimidazole (CID 128582413) is 2-[1-(cyclopropylmethylsulfonyl)-3,3-dimethylazetidin-2-yl]-1-methylimidazole.
What is the SMILES notation for 2-[1-(cyclopropylmethylsulfonyl)-3,3-dimethylazetidin-2-yl]-1-methylimidazole?
The canonical SMILES for 2-[1-(cyclopropylmethylsulfonyl)-3,3-dimethylazetidin-2-yl]-1-methylimidazole is Cn1ccnc1C1N(S(=O)(=O)CC2CC2)CC1(C)C.
What is the InChIKey of 2-[1-(cyclopropylmethylsulfonyl)-3,3-dimethylazetidin-2-yl]-1-methylimidazole?
The InChIKey is YUNLMOKIJPQUQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2S/c1-13(2)9-16(19(17,18)8-10-4-5-10)11(13)12-14-6-7-15(12)3/h6-7,10-11H,4-5,8-9H2,1-3H3.
What are the key properties of 2-[1-(cyclopropylmethylsulfonyl)-3,3-dimethylazetidin-2-yl]-1-methylimidazole?
2-[1-(cyclopropylmethylsulfonyl)-3,3-dimethylazetidin-2-yl]-1-methylimidazole has a molecular weight of 283.40 g/mol, XLogP of 1.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(cyclopropylmethylsulfonyl)-3,3-dimethylazetidin-2-yl]-1-methylimidazole is sourced from PubChem (CID 128582413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).