1-[(2,2-difluorocyclohexyl)methylsulfonyl]-3-methylsulfonylazetidine

C11H19F2NO4S2 — CID 136546461

IUPAC1-[(2,2-difluorocyclohexyl)methylsulfonyl]-3-methylsulfonylazetidine
SMILESCS(=O)(=O)C1CN(S(=O)(=O)CC2CCCCC2(F)F)C1
InChIInChI=1S/C11H19F2NO4S2/c1-19(15,16)10-6-14(7-10)20(17,18)8-9-4-2-3-5-11(9,12)13/h9-10H,2-8H2,1H3
InChIKeyNAXNAODSQQDING-UHFFFAOYSA-N
MW331.41 g/mol
LogP0.87
Rot. Bonds4

About 1-[(2,2-difluorocyclohexyl)methylsulfonyl]-3-methylsulfonylazetidine

1-[(2,2-difluorocyclohexyl)methylsulfonyl]-3-methylsulfonylazetidine (PubChem CID 136546461) has the molecular formula C11H19F2NO4S2 and a molecular weight of 331.41 g/mol. Its IUPAC name is 1-[(2,2-difluorocyclohexyl)methylsulfonyl]-3-methylsulfonylazetidine.

Molecular Properties

Compound Name1-[(2,2-difluorocyclohexyl)methylsulfonyl]-3-methylsulfonylazetidine
PubChem CID136546461
Molecular FormulaC11H19F2NO4S2
Molecular Weight331.41 g/mol
Exact Mass331.07
IUPAC Name1-[(2,2-difluorocyclohexyl)methylsulfonyl]-3-methylsulfonylazetidine
SMILESCS(=O)(=O)C1CN(S(=O)(=O)CC2CCCCC2(F)F)C1
InChIInChI=1S/C11H19F2NO4S2/c1-19(15,16)10-6-14(7-10)20(17,18)8-9-4-2-3-5-11(9,12)13/h9-10H,2-8H2,1H3
InChIKeyNAXNAODSQQDING-UHFFFAOYSA-N
XLogP0.87
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-[(2,2-difluorocyclohexyl)methylsulfonyl]azepan-4-yl]ethanol
CID 136548377
3-[(2,2-difluorocyclohexyl)methylsulfonylamino]-2-hydroxy-2-methylpropanoic acid
CID 122071630
ethyl 2-[(1S)-2,2-difluorocyclohexyl]acetate
CID 95170239
(2-formyl-4,5-dimethoxyphenyl) (2,2-difluorocyclohexyl)methanesulfonate
CID 154864543
(2,2-difluorocyclohexyl)methanamine;hydrochloride
CID 105441933
1-(2,2-difluorocyclohexyl)-N-methylmethanamine;hydrochloride
CID 163321422
1-[(3,3-difluorocyclobutyl)methylsulfonyl]-N,N-dimethylpiperidine-3-sulfonamide
CID 128579309
N-(1-cyclohexyl-2-oxopiperidin-3-yl)-1-(2,2-difluorocyclohexyl)methanesulfonamide
CID 128576960
3-[(2,2-difluorocyclopentyl)methylsulfonyl-methylamino]-2,2-dimethylpropanoic acid
CID 167819983
2-[(2,2-difluorocyclopentyl)methylsulfonylamino]-3-methylbutanoic acid
CID 122067771
2-(2,2-difluorocyclopentyl)ethanesulfonamide
CID 165486158
[(3S)-1-(hydroxymethyl)-3-methylsulfonylcyclopentyl]methanol
CID 99997590

Frequently Asked Questions

What is the IUPAC name of 1-[(2,2-difluorocyclohexyl)methylsulfonyl]-3-methylsulfonylazetidine?
The IUPAC name of 1-[(2,2-difluorocyclohexyl)methylsulfonyl]-3-methylsulfonylazetidine (CID 136546461) is 1-[(2,2-difluorocyclohexyl)methylsulfonyl]-3-methylsulfonylazetidine.
What is the SMILES notation for 1-[(2,2-difluorocyclohexyl)methylsulfonyl]-3-methylsulfonylazetidine?
The canonical SMILES for 1-[(2,2-difluorocyclohexyl)methylsulfonyl]-3-methylsulfonylazetidine is CS(=O)(=O)C1CN(S(=O)(=O)CC2CCCCC2(F)F)C1.
What is the InChIKey of 1-[(2,2-difluorocyclohexyl)methylsulfonyl]-3-methylsulfonylazetidine?
The InChIKey is NAXNAODSQQDING-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F2NO4S2/c1-19(15,16)10-6-14(7-10)20(17,18)8-9-4-2-3-5-11(9,12)13/h9-10H,2-8H2,1H3.
What are the key properties of 1-[(2,2-difluorocyclohexyl)methylsulfonyl]-3-methylsulfonylazetidine?
1-[(2,2-difluorocyclohexyl)methylsulfonyl]-3-methylsulfonylazetidine has a molecular weight of 331.41 g/mol, XLogP of 0.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,2-difluorocyclohexyl)methylsulfonyl]-3-methylsulfonylazetidine is sourced from PubChem (CID 136546461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).