1-(3,5-difluorophenyl)sulfonyl-4-(oxolan-2-ylmethyl)-1,4-diazepane

C16H22F2N2O3S — CID 47034057

IUPAC1-(3,5-difluorophenyl)sulfonyl-4-(oxolan-2-ylmethyl)-1,4-diazepane
SMILESO=S(=O)(c1cc(F)cc(F)c1)N1CCCN(CC2CCCO2)CC1
InChIInChI=1S/C16H22F2N2O3S/c17-13-9-14(18)11-16(10-13)24(21,22)20-5-2-4-19(6-7-20)12-15-3-1-8-23-15/h9-11,15H,1-8,12H2
InChIKeyMUWDINCANWTOCR-UHFFFAOYSA-N
MW360.43 g/mol
LogP1.84
Rot. Bonds4

About 1-(3,5-difluorophenyl)sulfonyl-4-(oxolan-2-ylmethyl)-1,4-diazepane

1-(3,5-difluorophenyl)sulfonyl-4-(oxolan-2-ylmethyl)-1,4-diazepane (PubChem CID 47034057) has the molecular formula C16H22F2N2O3S and a molecular weight of 360.43 g/mol. Its IUPAC name is 1-(3,5-difluorophenyl)sulfonyl-4-(oxolan-2-ylmethyl)-1,4-diazepane.

Molecular Properties

Compound Name1-(3,5-difluorophenyl)sulfonyl-4-(oxolan-2-ylmethyl)-1,4-diazepane
PubChem CID47034057
Molecular FormulaC16H22F2N2O3S
Molecular Weight360.43 g/mol
Exact Mass360.13
IUPAC Name1-(3,5-difluorophenyl)sulfonyl-4-(oxolan-2-ylmethyl)-1,4-diazepane
SMILESO=S(=O)(c1cc(F)cc(F)c1)N1CCCN(CC2CCCO2)CC1
InChIInChI=1S/C16H22F2N2O3S/c17-13-9-14(18)11-16(10-13)24(21,22)20-5-2-4-19(6-7-20)12-15-3-1-8-23-15/h9-11,15H,1-8,12H2
InChIKeyMUWDINCANWTOCR-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

1-(2-chloro-4-methylphenyl)sulfonyl-4-[[(2R)-oxolan-2-yl]methyl]-1,4-diazepane
CID 124796196
4-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]sulfonylbenzonitrile
CID 9264811
1-(4-methylpiperidin-1-yl)sulfonyl-4-[[(2R)-oxolan-2-yl]methyl]-1,4-diazepane
CID 124789621
3-[4-(4-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]-6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyridazine
CID 122337141
1-(5-bromothiophen-2-yl)sulfonyl-4-(oxolan-2-ylmethyl)piperazine
CID 60639718
1-(chloromethylsulfonyl)-4-(oxolan-2-ylmethyl)piperazine
CID 63666798
3-[4-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)piperazin-1-yl]-6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyridazine
CID 122337124
(3R)-1-(3,5-difluorophenyl)sulfonyl-3-(1,3-dioxolan-2-yl)piperidine
CID 95275233
1-(2-bromophenyl)sulfonyl-4-[[(2S)-oxan-2-yl]methyl]piperazine
CID 9289045
N,N-dimethyl-4-(oxan-2-ylmethyl)piperazine-1-sulfonamide
CID 51077626
1-(oxolan-2-ylmethyl)-5-pyrrolidin-1-ylsulfonyl-2-[(2,4,6-trifluorophenyl)methylsulfanyl]benzimidazole
CID 46096137
2-(4-fluorophenyl)-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]ethanone
CID 113073470

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-difluorophenyl)sulfonyl-4-(oxolan-2-ylmethyl)-1,4-diazepane?
The IUPAC name of 1-(3,5-difluorophenyl)sulfonyl-4-(oxolan-2-ylmethyl)-1,4-diazepane (CID 47034057) is 1-(3,5-difluorophenyl)sulfonyl-4-(oxolan-2-ylmethyl)-1,4-diazepane.
What is the SMILES notation for 1-(3,5-difluorophenyl)sulfonyl-4-(oxolan-2-ylmethyl)-1,4-diazepane?
The canonical SMILES for 1-(3,5-difluorophenyl)sulfonyl-4-(oxolan-2-ylmethyl)-1,4-diazepane is O=S(=O)(c1cc(F)cc(F)c1)N1CCCN(CC2CCCO2)CC1.
What is the InChIKey of 1-(3,5-difluorophenyl)sulfonyl-4-(oxolan-2-ylmethyl)-1,4-diazepane?
The InChIKey is MUWDINCANWTOCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F2N2O3S/c17-13-9-14(18)11-16(10-13)24(21,22)20-5-2-4-19(6-7-20)12-15-3-1-8-23-15/h9-11,15H,1-8,12H2.
What are the key properties of 1-(3,5-difluorophenyl)sulfonyl-4-(oxolan-2-ylmethyl)-1,4-diazepane?
1-(3,5-difluorophenyl)sulfonyl-4-(oxolan-2-ylmethyl)-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-(3,5-difluorophenyl)sulfonyl-4-(oxolan-2-ylmethyl)-1,4-diazepane is sourced from PubChem (CID 47034057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).