3-(4-chlorophenyl)-1-[(2-fluorophenyl)methylsulfonyl]azepane

C19H21ClFNO2S — CID 121146847

IUPAC3-(4-chlorophenyl)-1-[(2-fluorophenyl)methylsulfonyl]azepane
SMILESO=S(=O)(Cc1ccccc1F)N1CCCCC(c2ccc(Cl)cc2)C1
InChIInChI=1S/C19H21ClFNO2S/c20-18-10-8-15(9-11-18)16-5-3-4-12-22(13-16)25(23,24)14-17-6-1-2-7-19(17)21/h1-2,6-11,16H,3-5,12-14H2
InChIKeyQXKXNMXJOQFZON-UHFFFAOYSA-N
MW381.90 g/mol
LogP4.58
Rot. Bonds4

About 3-(4-chlorophenyl)-1-[(2-fluorophenyl)methylsulfonyl]azepane

3-(4-chlorophenyl)-1-[(2-fluorophenyl)methylsulfonyl]azepane (PubChem CID 121146847) has the molecular formula C19H21ClFNO2S and a molecular weight of 381.90 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-[(2-fluorophenyl)methylsulfonyl]azepane.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-[(2-fluorophenyl)methylsulfonyl]azepane
PubChem CID121146847
Molecular FormulaC19H21ClFNO2S
Molecular Weight381.90 g/mol
Exact Mass381.10
IUPAC Name3-(4-chlorophenyl)-1-[(2-fluorophenyl)methylsulfonyl]azepane
SMILESO=S(=O)(Cc1ccccc1F)N1CCCCC(c2ccc(Cl)cc2)C1
InChIInChI=1S/C19H21ClFNO2S/c20-18-10-8-15(9-11-18)16-5-3-4-12-22(13-16)25(23,24)14-17-6-1-2-7-19(17)21/h1-2,6-11,16H,3-5,12-14H2
InChIKeyQXKXNMXJOQFZON-UHFFFAOYSA-N
XLogP4.58
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.90
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(4-chlorophenyl)methylsulfonyl]-3-phenylazepane
CID 121146240
1-[(2,5-difluorophenyl)methylsulfonyl]-3-phenylazepane
CID 121146243
3-(4-chlorophenyl)-1-(3,5-difluorophenyl)sulfonylazepane
CID 121146821
3-(4-chlorophenyl)-N,N-dimethylazepane-1-sulfonamide
CID 121146773
3-(4-fluorophenyl)-1-[(4-methylphenyl)methylsulfonyl]azepane
CID 121146377
3-chloro-4-[1-[(2-fluorophenyl)methylsulfonyl]piperidin-3-yl]oxypyridine
CID 122243535
1-(2,5-dichlorophenyl)sulfonyl-3-phenylazepane
CID 121146241
3-(4-chlorophenyl)-1-(4-fluoro-2-methylphenyl)sulfonylazepane
CID 121146863
1-(4-chlorophenyl)sulfonyl-N-[(2-fluorophenyl)methyl]piperidine-3-carboxamide
CID 24636962
3-(4-chlorophenyl)-1-(5-ethylthiophen-2-yl)sulfonylazepane
CID 121146791
[1-[(2-fluorophenyl)methylsulfonyl]piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone
CID 46778208
3-(4-chlorophenyl)-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)azepane
CID 121146815

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-[(2-fluorophenyl)methylsulfonyl]azepane?
The IUPAC name of 3-(4-chlorophenyl)-1-[(2-fluorophenyl)methylsulfonyl]azepane (CID 121146847) is 3-(4-chlorophenyl)-1-[(2-fluorophenyl)methylsulfonyl]azepane.
What is the SMILES notation for 3-(4-chlorophenyl)-1-[(2-fluorophenyl)methylsulfonyl]azepane?
The canonical SMILES for 3-(4-chlorophenyl)-1-[(2-fluorophenyl)methylsulfonyl]azepane is O=S(=O)(Cc1ccccc1F)N1CCCCC(c2ccc(Cl)cc2)C1.
What is the InChIKey of 3-(4-chlorophenyl)-1-[(2-fluorophenyl)methylsulfonyl]azepane?
The InChIKey is QXKXNMXJOQFZON-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClFNO2S/c20-18-10-8-15(9-11-18)16-5-3-4-12-22(13-16)25(23,24)14-17-6-1-2-7-19(17)21/h1-2,6-11,16H,3-5,12-14H2.
What are the key properties of 3-(4-chlorophenyl)-1-[(2-fluorophenyl)methylsulfonyl]azepane?
3-(4-chlorophenyl)-1-[(2-fluorophenyl)methylsulfonyl]azepane has a molecular weight of 381.90 g/mol, XLogP of 4.58, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-[(2-fluorophenyl)methylsulfonyl]azepane is sourced from PubChem (CID 121146847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).