1-(3,4-difluorophenyl)-4-(oxolan-3-ylmethylsulfonyl)-1,4-diazepane

C16H22F2N2O3S — CID 126797313

IUPAC1-(3,4-difluorophenyl)-4-(oxolan-3-ylmethylsulfonyl)-1,4-diazepane
SMILESO=S(=O)(CC1CCOC1)N1CCCN(c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C16H22F2N2O3S/c17-15-3-2-14(10-16(15)18)19-5-1-6-20(8-7-19)24(21,22)12-13-4-9-23-11-13/h2-3,10,13H,1,4-9,11-12H2
InChIKeyRBAQMGSKALENLW-UHFFFAOYSA-N
MW360.43 g/mol
LogP1.84
Rot. Bonds4

About 1-(3,4-difluorophenyl)-4-(oxolan-3-ylmethylsulfonyl)-1,4-diazepane

1-(3,4-difluorophenyl)-4-(oxolan-3-ylmethylsulfonyl)-1,4-diazepane (PubChem CID 126797313) has the molecular formula C16H22F2N2O3S and a molecular weight of 360.43 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-4-(oxolan-3-ylmethylsulfonyl)-1,4-diazepane.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-4-(oxolan-3-ylmethylsulfonyl)-1,4-diazepane
PubChem CID126797313
Molecular FormulaC16H22F2N2O3S
Molecular Weight360.43 g/mol
Exact Mass360.13
IUPAC Name1-(3,4-difluorophenyl)-4-(oxolan-3-ylmethylsulfonyl)-1,4-diazepane
SMILESO=S(=O)(CC1CCOC1)N1CCCN(c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C16H22F2N2O3S/c17-15-3-2-14(10-16(15)18)19-5-1-6-20(8-7-19)24(21,22)12-13-4-9-23-11-13/h2-3,10,13H,1,4-9,11-12H2
InChIKeyRBAQMGSKALENLW-UHFFFAOYSA-N
XLogP1.84
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.43
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3,4-difluorophenyl)-N,N-dimethyl-1,4-diazepane-1-sulfonamide
CID 100637513
1-(oxolan-3-ylmethylsulfonyl)-1,4-diazepane;hydrochloride
CID 119963176
1-(oxolan-3-ylmethylsulfonyl)piperidin-3-amine;hydrochloride
CID 119959448
2-[4-[[(3R)-oxolan-3-yl]methylsulfonyl]piperazin-1-yl]ethanol
CID 97217854
1-(oxolan-3-ylmethylsulfonyl)-4-(2-pyridin-4-ylethyl)piperazine
CID 154771454
1-[4-(3,4-difluorophenyl)-1,4-diazepan-1-yl]-2-(1-methoxypiperidin-4-yl)ethanone
CID 155952819
1-cyclobutyl-N-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]methanesulfonamide
CID 97158872
1-(3-chloro-4-fluorophenyl)-4-propylsulfonylpiperazine
CID 113076966
1-[[(2R)-1-methylpiperidin-2-yl]methyl]-4-[[(3R)-oxolan-3-yl]methylsulfonyl]piperazine
CID 95322985
1-(3,4-difluorophenyl)-4-(4-methylphenyl)sulfonylpiperazine
CID 113081406
(1S)-2,2,2-trifluoro-1-[1-[[(3R)-oxolan-3-yl]methylsulfonyl]piperidin-4-yl]ethanol
CID 97321855
1-(3,4-difluorophenyl)-4-(4-ethylphenyl)sulfonylpiperazine
CID 113081413

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-4-(oxolan-3-ylmethylsulfonyl)-1,4-diazepane?
The IUPAC name of 1-(3,4-difluorophenyl)-4-(oxolan-3-ylmethylsulfonyl)-1,4-diazepane (CID 126797313) is 1-(3,4-difluorophenyl)-4-(oxolan-3-ylmethylsulfonyl)-1,4-diazepane.
What is the SMILES notation for 1-(3,4-difluorophenyl)-4-(oxolan-3-ylmethylsulfonyl)-1,4-diazepane?
The canonical SMILES for 1-(3,4-difluorophenyl)-4-(oxolan-3-ylmethylsulfonyl)-1,4-diazepane is O=S(=O)(CC1CCOC1)N1CCCN(c2ccc(F)c(F)c2)CC1.
What is the InChIKey of 1-(3,4-difluorophenyl)-4-(oxolan-3-ylmethylsulfonyl)-1,4-diazepane?
The InChIKey is RBAQMGSKALENLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F2N2O3S/c17-15-3-2-14(10-16(15)18)19-5-1-6-20(8-7-19)24(21,22)12-13-4-9-23-11-13/h2-3,10,13H,1,4-9,11-12H2.
What are the key properties of 1-(3,4-difluorophenyl)-4-(oxolan-3-ylmethylsulfonyl)-1,4-diazepane?
1-(3,4-difluorophenyl)-4-(oxolan-3-ylmethylsulfonyl)-1,4-diazepane has a molecular weight of 360.43 g/mol, XLogP of 1.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-4-(oxolan-3-ylmethylsulfonyl)-1,4-diazepane is sourced from PubChem (CID 126797313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).