(4S,5R)-4,5-bis(4-fluorophenyl)-1-methylsulfonylazepane

C19H21F2NO2S — CID 135018360

IUPAC(4S,5R)-4,5-bis(4-fluorophenyl)-1-methylsulfonylazepane
SMILESCS(=O)(=O)N1CC[C@H](c2ccc(F)cc2)[C@H](c2ccc(F)cc2)CC1
InChIInChI=1S/C19H21F2NO2S/c1-25(23,24)22-12-10-18(14-2-6-16(20)7-3-14)19(11-13-22)15-4-8-17(21)9-5-15/h2-9,18-19H,10-13H2,1H3/t18-,19+
InChIKeyQDNRRFDWEQPFKD-KDURUIRLSA-N
MW365.45 g/mol
LogP3.89
Rot. Bonds3

About (4S,5R)-4,5-bis(4-fluorophenyl)-1-methylsulfonylazepane

(4S,5R)-4,5-bis(4-fluorophenyl)-1-methylsulfonylazepane (PubChem CID 135018360) has the molecular formula C19H21F2NO2S and a molecular weight of 365.45 g/mol. Its IUPAC name is (4S,5R)-4,5-bis(4-fluorophenyl)-1-methylsulfonylazepane.

Molecular Properties

Compound Name(4S,5R)-4,5-bis(4-fluorophenyl)-1-methylsulfonylazepane
PubChem CID135018360
Molecular FormulaC19H21F2NO2S
Molecular Weight365.45 g/mol
Exact Mass365.13
IUPAC Name(4S,5R)-4,5-bis(4-fluorophenyl)-1-methylsulfonylazepane
SMILESCS(=O)(=O)N1CC[C@H](c2ccc(F)cc2)[C@H](c2ccc(F)cc2)CC1
InChIInChI=1S/C19H21F2NO2S/c1-25(23,24)22-12-10-18(14-2-6-16(20)7-3-14)19(11-13-22)15-4-8-17(21)9-5-15/h2-9,18-19H,10-13H2,1H3/t18-,19+
InChIKeyQDNRRFDWEQPFKD-KDURUIRLSA-N
XLogP3.89
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.45
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-Benzyl-1-(2-phenylethenesulfonyl)piperidine
CID 2475510
trans-N-(4-((R)-1-amino-2-(2,5-difluorophenyl)ethyl)cyclohexyl)-N-ethylmethanesulfonamide
CID 53321487
1-(Allylsulfonyl)-3-[2-(2,6-difluorophenyl)ethyl]piperidine
CID 45175834
1-({1-[(3-Fluorobenzyl)sulfonyl]-4-piperidyl}methyl)azepane
CID 50848156
3-(4-Fluorophenyl)-1-(methylsulfonyl)azepane
CID 73167792
(E)-7-(2-fluorophenyl)-4-(styrylsulfonyl)-1,4-thiazepane
CID 90630436
(R)-1-(cyclopropylsulfonyl)-3-(p-fluorophenyl)azepane
CID 99882600
N-[(E)-3-cyclohexylprop-2-enyl]-1,1,1-trifluoro-N-(2-phenylethyl)methanesulfonamide
CID 138550957
1-Methylsulfonyl-4-benzylpiperidine
CID 2223752
4-(4-Fluoro-phenyl)-1-methanesulfonyl-piperidine
CID 23133545
3-Fluoro-3-methyl-1-methylsulfonyl-5,5-diphenylpiperidine
CID 122380274
4,5-Bis(4-fluorophenyl)-1-methylsulfonyl-2,3,6,7-tetrahydroazepine
CID 135018261

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4,5-bis(4-fluorophenyl)-1-methylsulfonylazepane?
The IUPAC name of (4S,5R)-4,5-bis(4-fluorophenyl)-1-methylsulfonylazepane (CID 135018360) is (4S,5R)-4,5-bis(4-fluorophenyl)-1-methylsulfonylazepane.
What is the SMILES notation for (4S,5R)-4,5-bis(4-fluorophenyl)-1-methylsulfonylazepane?
The canonical SMILES for (4S,5R)-4,5-bis(4-fluorophenyl)-1-methylsulfonylazepane is CS(=O)(=O)N1CC[C@H](c2ccc(F)cc2)[C@H](c2ccc(F)cc2)CC1.
What is the InChIKey of (4S,5R)-4,5-bis(4-fluorophenyl)-1-methylsulfonylazepane?
The InChIKey is QDNRRFDWEQPFKD-KDURUIRLSA-N. The full InChI is InChI=1S/C19H21F2NO2S/c1-25(23,24)22-12-10-18(14-2-6-16(20)7-3-14)19(11-13-22)15-4-8-17(21)9-5-15/h2-9,18-19H,10-13H2,1H3/t18-,19+.
What are the key properties of (4S,5R)-4,5-bis(4-fluorophenyl)-1-methylsulfonylazepane?
(4S,5R)-4,5-bis(4-fluorophenyl)-1-methylsulfonylazepane has a molecular weight of 365.45 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4,5-bis(4-fluorophenyl)-1-methylsulfonylazepane is sourced from PubChem (CID 135018360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).