1-(2-chloro-5-fluorophenyl)sulfonyl-4-methylazepan-4-ol

C13H17ClFNO3S — CID 107407111

IUPAC1-(2-chloro-5-fluorophenyl)sulfonyl-4-methylazepan-4-ol
SMILESCC1(O)CCCN(S(=O)(=O)c2cc(F)ccc2Cl)CC1
InChIInChI=1S/C13H17ClFNO3S/c1-13(17)5-2-7-16(8-6-13)20(18,19)12-9-10(15)3-4-11(12)14/h3-4,9,17H,2,5-8H2,1H3
InChIKeyYAAQIGBQNPVEKF-UHFFFAOYSA-N
MW321.80 g/mol
LogP2.40
Rot. Bonds2

About 1-(2-chloro-5-fluorophenyl)sulfonyl-4-methylazepan-4-ol

1-(2-chloro-5-fluorophenyl)sulfonyl-4-methylazepan-4-ol (PubChem CID 107407111) has the molecular formula C13H17ClFNO3S and a molecular weight of 321.80 g/mol. Its IUPAC name is 1-(2-chloro-5-fluorophenyl)sulfonyl-4-methylazepan-4-ol.

Molecular Properties

Compound Name1-(2-chloro-5-fluorophenyl)sulfonyl-4-methylazepan-4-ol
PubChem CID107407111
Molecular FormulaC13H17ClFNO3S
Molecular Weight321.80 g/mol
Exact Mass321.06
IUPAC Name1-(2-chloro-5-fluorophenyl)sulfonyl-4-methylazepan-4-ol
SMILESCC1(O)CCCN(S(=O)(=O)c2cc(F)ccc2Cl)CC1
InChIInChI=1S/C13H17ClFNO3S/c1-13(17)5-2-7-16(8-6-13)20(18,19)12-9-10(15)3-4-11(12)14/h3-4,9,17H,2,5-8H2,1H3
InChIKeyYAAQIGBQNPVEKF-UHFFFAOYSA-N
XLogP2.40
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.80
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-fluorophenyl)sulfonyl-4-methylazepan-4-ol?
The IUPAC name of 1-(2-chloro-5-fluorophenyl)sulfonyl-4-methylazepan-4-ol (CID 107407111) is 1-(2-chloro-5-fluorophenyl)sulfonyl-4-methylazepan-4-ol.
What is the SMILES notation for 1-(2-chloro-5-fluorophenyl)sulfonyl-4-methylazepan-4-ol?
The canonical SMILES for 1-(2-chloro-5-fluorophenyl)sulfonyl-4-methylazepan-4-ol is CC1(O)CCCN(S(=O)(=O)c2cc(F)ccc2Cl)CC1.
What is the InChIKey of 1-(2-chloro-5-fluorophenyl)sulfonyl-4-methylazepan-4-ol?
The InChIKey is YAAQIGBQNPVEKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFNO3S/c1-13(17)5-2-7-16(8-6-13)20(18,19)12-9-10(15)3-4-11(12)14/h3-4,9,17H,2,5-8H2,1H3.
What are the key properties of 1-(2-chloro-5-fluorophenyl)sulfonyl-4-methylazepan-4-ol?
1-(2-chloro-5-fluorophenyl)sulfonyl-4-methylazepan-4-ol has a molecular weight of 321.80 g/mol, XLogP of 2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-fluorophenyl)sulfonyl-4-methylazepan-4-ol is sourced from PubChem (CID 107407111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).