1-(4-fluoro-3-methoxyphenyl)sulfonylazepane

C13H18FNO3S — CID 8721927

IUPAC1-(4-fluoro-3-methoxyphenyl)sulfonylazepane
SMILESCOc1cc(S(=O)(=O)N2CCCCCC2)ccc1F
InChIInChI=1S/C13H18FNO3S/c1-18-13-10-11(6-7-12(13)14)19(16,17)15-8-4-2-3-5-9-15/h6-7,10H,2-5,8-9H2,1H3
InChIKeySYEKENFBCMZAJI-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.40
Rot. Bonds3

About 1-(4-fluoro-3-methoxyphenyl)sulfonylazepane

1-(4-fluoro-3-methoxyphenyl)sulfonylazepane (PubChem CID 8721927) has the molecular formula C13H18FNO3S and a molecular weight of 287.36 g/mol. Its IUPAC name is 1-(4-fluoro-3-methoxyphenyl)sulfonylazepane.

Molecular Properties

Compound Name1-(4-fluoro-3-methoxyphenyl)sulfonylazepane
PubChem CID8721927
Molecular FormulaC13H18FNO3S
Molecular Weight287.36 g/mol
Exact Mass287.10
IUPAC Name1-(4-fluoro-3-methoxyphenyl)sulfonylazepane
SMILESCOc1cc(S(=O)(=O)N2CCCCCC2)ccc1F
InChIInChI=1S/C13H18FNO3S/c1-18-13-10-11(6-7-12(13)14)19(16,17)15-8-4-2-3-5-9-15/h6-7,10H,2-5,8-9H2,1H3
InChIKeySYEKENFBCMZAJI-UHFFFAOYSA-N
XLogP2.40
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1,4-bis[(4-fluoro-3-methoxyphenyl)sulfonyl]-1,4-diazepane
CID 22332516
1-(3-ethoxy-4-fluorophenyl)sulfonylazepane
CID 935230
1-(4-iodo-3-methoxyphenyl)sulfonylpyrrolidine
CID 19132660
3-(4-fluoro-3-methoxyphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120711818
1-(4-fluoro-3-propan-2-ylphenyl)sulfonylpiperidine
CID 167493867
1-(3-chloro-4-fluorophenyl)sulfonylpyrrolidine
CID 697773
1-(3-fluoro-4-methoxyphenyl)sulfonyl-4-methylsulfonylpiperazine
CID 110818979
2-methoxy-5-piperidin-1-ylsulfonylbenzoyl chloride
CID 20982776
4-fluoro-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)benzenesulfonamide
CID 28565941
1-(3,4-dimethoxyphenyl)sulfonyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane
CID 26544552
1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidine
CID 849991
1-(5-chloro-2-methoxyphenyl)sulfonylpiperidine
CID 757936

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-3-methoxyphenyl)sulfonylazepane?
The IUPAC name of 1-(4-fluoro-3-methoxyphenyl)sulfonylazepane (CID 8721927) is 1-(4-fluoro-3-methoxyphenyl)sulfonylazepane.
What is the SMILES notation for 1-(4-fluoro-3-methoxyphenyl)sulfonylazepane?
The canonical SMILES for 1-(4-fluoro-3-methoxyphenyl)sulfonylazepane is COc1cc(S(=O)(=O)N2CCCCCC2)ccc1F.
What is the InChIKey of 1-(4-fluoro-3-methoxyphenyl)sulfonylazepane?
The InChIKey is SYEKENFBCMZAJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO3S/c1-18-13-10-11(6-7-12(13)14)19(16,17)15-8-4-2-3-5-9-15/h6-7,10H,2-5,8-9H2,1H3.
What are the key properties of 1-(4-fluoro-3-methoxyphenyl)sulfonylazepane?
1-(4-fluoro-3-methoxyphenyl)sulfonylazepane has a molecular weight of 287.36 g/mol, XLogP of 2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-3-methoxyphenyl)sulfonylazepane is sourced from PubChem (CID 8721927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).