1-(4-fluoro-2-methylphenyl)sulfonylazepan-4-ol

C13H18FNO3S — CID 128512990

IUPAC1-(4-fluoro-2-methylphenyl)sulfonylazepan-4-ol
SMILESCc1cc(F)ccc1S(=O)(=O)N1CCCC(O)CC1
InChIInChI=1S/C13H18FNO3S/c1-10-9-11(14)4-5-13(10)19(17,18)15-7-2-3-12(16)6-8-15/h4-5,9,12,16H,2-3,6-8H2,1H3
InChIKeyRDTMBAJPXOMBDD-UHFFFAOYSA-N
MW287.36 g/mol
LogP1.67
Rot. Bonds2

About 1-(4-fluoro-2-methylphenyl)sulfonylazepan-4-ol

1-(4-fluoro-2-methylphenyl)sulfonylazepan-4-ol (PubChem CID 128512990) has the molecular formula C13H18FNO3S and a molecular weight of 287.36 g/mol. Its IUPAC name is 1-(4-fluoro-2-methylphenyl)sulfonylazepan-4-ol.

Molecular Properties

Compound Name1-(4-fluoro-2-methylphenyl)sulfonylazepan-4-ol
PubChem CID128512990
Molecular FormulaC13H18FNO3S
Molecular Weight287.36 g/mol
Exact Mass287.10
IUPAC Name1-(4-fluoro-2-methylphenyl)sulfonylazepan-4-ol
SMILESCc1cc(F)ccc1S(=O)(=O)N1CCCC(O)CC1
InChIInChI=1S/C13H18FNO3S/c1-10-9-11(14)4-5-13(10)19(17,18)15-7-2-3-12(16)6-8-15/h4-5,9,12,16H,2-3,6-8H2,1H3
InChIKeyRDTMBAJPXOMBDD-UHFFFAOYSA-N
XLogP1.67
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-2-methylphenyl)sulfonylazepan-4-ol?
The IUPAC name of 1-(4-fluoro-2-methylphenyl)sulfonylazepan-4-ol (CID 128512990) is 1-(4-fluoro-2-methylphenyl)sulfonylazepan-4-ol.
What is the SMILES notation for 1-(4-fluoro-2-methylphenyl)sulfonylazepan-4-ol?
The canonical SMILES for 1-(4-fluoro-2-methylphenyl)sulfonylazepan-4-ol is Cc1cc(F)ccc1S(=O)(=O)N1CCCC(O)CC1.
What is the InChIKey of 1-(4-fluoro-2-methylphenyl)sulfonylazepan-4-ol?
The InChIKey is RDTMBAJPXOMBDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO3S/c1-10-9-11(14)4-5-13(10)19(17,18)15-7-2-3-12(16)6-8-15/h4-5,9,12,16H,2-3,6-8H2,1H3.
What are the key properties of 1-(4-fluoro-2-methylphenyl)sulfonylazepan-4-ol?
1-(4-fluoro-2-methylphenyl)sulfonylazepan-4-ol has a molecular weight of 287.36 g/mol, XLogP of 1.67, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-2-methylphenyl)sulfonylazepan-4-ol is sourced from PubChem (CID 128512990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).