[1-(3-fluoro-4-methoxyphenyl)sulfonylazepan-2-yl]methanol

C14H20FNO4S — CID 116636614

IUPAC[1-(3-fluoro-4-methoxyphenyl)sulfonylazepan-2-yl]methanol
SMILESCOc1ccc(S(=O)(=O)N2CCCCCC2CO)cc1F
InChIInChI=1S/C14H20FNO4S/c1-20-14-7-6-12(9-13(14)15)21(18,19)16-8-4-2-3-5-11(16)10-17/h6-7,9,11,17H,2-5,8,10H2,1H3
InChIKeyBVEJPHVLZYORQV-UHFFFAOYSA-N
MW317.38 g/mol
LogP1.76
Rot. Bonds4

About [1-(3-fluoro-4-methoxyphenyl)sulfonylazepan-2-yl]methanol

[1-(3-fluoro-4-methoxyphenyl)sulfonylazepan-2-yl]methanol (PubChem CID 116636614) has the molecular formula C14H20FNO4S and a molecular weight of 317.38 g/mol. Its IUPAC name is [1-(3-fluoro-4-methoxyphenyl)sulfonylazepan-2-yl]methanol.

Molecular Properties

Compound Name[1-(3-fluoro-4-methoxyphenyl)sulfonylazepan-2-yl]methanol
PubChem CID116636614
Molecular FormulaC14H20FNO4S
Molecular Weight317.38 g/mol
Exact Mass317.11
IUPAC Name[1-(3-fluoro-4-methoxyphenyl)sulfonylazepan-2-yl]methanol
SMILESCOc1ccc(S(=O)(=O)N2CCCCCC2CO)cc1F
InChIInChI=1S/C14H20FNO4S/c1-20-14-7-6-12(9-13(14)15)21(18,19)16-8-4-2-3-5-11(16)10-17/h6-7,9,11,17H,2-5,8,10H2,1H3
InChIKeyBVEJPHVLZYORQV-UHFFFAOYSA-N
XLogP1.76
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(4-methoxy-3-methylphenyl)sulfonylazepan-2-yl]methanol
CID 116636629
5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-2-methoxybenzoic acid
CID 107215310
[1-(3-fluoro-4-methylphenyl)sulfonylpyrrolidin-2-yl]methanol
CID 61409059
methyl 1-(3-fluoro-4-methoxyphenyl)sulfonylpyrrolidine-2-carboxylate
CID 43431558
[1-[3-(aminomethyl)-4-fluorophenyl]sulfonylpiperidin-2-yl]methanol
CID 63288078
[1-(3,5-difluorophenyl)sulfonylpiperidin-2-yl]methanol
CID 43574533
[(2S)-1-(3-bromo-4-fluorophenyl)sulfonylpyrrolidin-2-yl]methanol
CID 71911370
4-(2-ethylazepan-1-yl)sulfonyl-2-fluoroaniline
CID 104688737
[1-(4-bromophenyl)sulfonylazepan-2-yl]methanol
CID 116636618
2-fluoro-5-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid
CID 61408927
(2S)-1-(4-chloro-3-methoxyphenyl)sulfonyl-2-ethylpiperidine
CID 7177581
[1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidin-2-yl]methanol
CID 43574439

Frequently Asked Questions

What is the IUPAC name of [1-(3-fluoro-4-methoxyphenyl)sulfonylazepan-2-yl]methanol?
The IUPAC name of [1-(3-fluoro-4-methoxyphenyl)sulfonylazepan-2-yl]methanol (CID 116636614) is [1-(3-fluoro-4-methoxyphenyl)sulfonylazepan-2-yl]methanol.
What is the SMILES notation for [1-(3-fluoro-4-methoxyphenyl)sulfonylazepan-2-yl]methanol?
The canonical SMILES for [1-(3-fluoro-4-methoxyphenyl)sulfonylazepan-2-yl]methanol is COc1ccc(S(=O)(=O)N2CCCCCC2CO)cc1F.
What is the InChIKey of [1-(3-fluoro-4-methoxyphenyl)sulfonylazepan-2-yl]methanol?
The InChIKey is BVEJPHVLZYORQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNO4S/c1-20-14-7-6-12(9-13(14)15)21(18,19)16-8-4-2-3-5-11(16)10-17/h6-7,9,11,17H,2-5,8,10H2,1H3.
What are the key properties of [1-(3-fluoro-4-methoxyphenyl)sulfonylazepan-2-yl]methanol?
[1-(3-fluoro-4-methoxyphenyl)sulfonylazepan-2-yl]methanol has a molecular weight of 317.38 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-fluoro-4-methoxyphenyl)sulfonylazepan-2-yl]methanol is sourced from PubChem (CID 116636614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).