1-[2-(difluoromethylsulfonyl)phenyl]-1,4-diazepane

C12H16F2N2O2S — CID 43455340

IUPAC1-[2-(difluoromethylsulfonyl)phenyl]-1,4-diazepane
SMILESO=S(=O)(c1ccccc1N1CCCNCC1)C(F)F
InChIInChI=1S/C12H16F2N2O2S/c13-12(14)19(17,18)11-5-2-1-4-10(11)16-8-3-6-15-7-9-16/h1-2,4-5,12,15H,3,6-9H2
InChIKeyAGPPIYWWEUMVQQ-UHFFFAOYSA-N
MW290.33 g/mol
LogP1.48
Rot. Bonds3

About 1-[2-(difluoromethylsulfonyl)phenyl]-1,4-diazepane

1-[2-(difluoromethylsulfonyl)phenyl]-1,4-diazepane (PubChem CID 43455340) has the molecular formula C12H16F2N2O2S and a molecular weight of 290.33 g/mol. Its IUPAC name is 1-[2-(difluoromethylsulfonyl)phenyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[2-(difluoromethylsulfonyl)phenyl]-1,4-diazepane
PubChem CID43455340
Molecular FormulaC12H16F2N2O2S
Molecular Weight290.33 g/mol
Exact Mass290.09
IUPAC Name1-[2-(difluoromethylsulfonyl)phenyl]-1,4-diazepane
SMILESO=S(=O)(c1ccccc1N1CCCNCC1)C(F)F
InChIInChI=1S/C12H16F2N2O2S/c13-12(14)19(17,18)11-5-2-1-4-10(11)16-8-3-6-15-7-9-16/h1-2,4-5,12,15H,3,6-9H2
InChIKeyAGPPIYWWEUMVQQ-UHFFFAOYSA-N
XLogP1.48
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.33
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,4-diazepan-1-yl)benzenesulfonic acid
CID 86209666
4-[2-(difluoromethylsulfonyl)phenyl]morpholine
CID 133282213
1-[2-(difluoromethylsulfonyl)phenyl]piperidine-4-carbaldehyde
CID 62663099
1-[2-(difluoromethylsulfonyl)phenyl]-2-methylpiperazine
CID 55104398
1-[2-(benzenesulfonyl)phenyl]piperazine
CID 11849201
2-[4-[2-(difluoromethylsulfonyl)phenyl]piperazin-1-yl]ethanol
CID 61150558
1-(2-bromoethyl)-4-[2-(difluoromethylsulfonyl)phenyl]piperazine
CID 80676654
(3S)-1-[2-(difluoromethylsulfonyl)phenyl]pyrrolidin-3-ol
CID 113239909
(3R)-1-[2-(difluoromethylsulfonyl)phenyl]pyrrolidin-3-ol
CID 113238022
methyl (3S)-1-[2-(difluoromethylsulfonyl)phenyl]piperidine-3-carboxylate
CID 133326717
methyl 1-[2-(difluoromethylsulfonyl)phenyl]piperidine-4-carboxylate
CID 133275055
N-cyclopropyl-2-piperazin-1-ylbenzenesulfonamide
CID 43454625

Frequently Asked Questions

What is the IUPAC name of 1-[2-(difluoromethylsulfonyl)phenyl]-1,4-diazepane?
The IUPAC name of 1-[2-(difluoromethylsulfonyl)phenyl]-1,4-diazepane (CID 43455340) is 1-[2-(difluoromethylsulfonyl)phenyl]-1,4-diazepane.
What is the SMILES notation for 1-[2-(difluoromethylsulfonyl)phenyl]-1,4-diazepane?
The canonical SMILES for 1-[2-(difluoromethylsulfonyl)phenyl]-1,4-diazepane is O=S(=O)(c1ccccc1N1CCCNCC1)C(F)F.
What is the InChIKey of 1-[2-(difluoromethylsulfonyl)phenyl]-1,4-diazepane?
The InChIKey is AGPPIYWWEUMVQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2N2O2S/c13-12(14)19(17,18)11-5-2-1-4-10(11)16-8-3-6-15-7-9-16/h1-2,4-5,12,15H,3,6-9H2.
What are the key properties of 1-[2-(difluoromethylsulfonyl)phenyl]-1,4-diazepane?
1-[2-(difluoromethylsulfonyl)phenyl]-1,4-diazepane has a molecular weight of 290.33 g/mol, XLogP of 1.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(difluoromethylsulfonyl)phenyl]-1,4-diazepane is sourced from PubChem (CID 43455340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).