(3R)-1-cyclopropylsulfonyl-3-(4-fluorophenyl)azepane

C15H20FNO2S — CID 99882600

IUPAC(3R)-1-cyclopropylsulfonyl-3-(4-fluorophenyl)azepane
SMILESO=S(=O)(C1CC1)N1CCCC[C@H](c2ccc(F)cc2)C1
InChIInChI=1S/C15H20FNO2S/c16-14-6-4-12(5-7-14)13-3-1-2-10-17(11-13)20(18,19)15-8-9-15/h4-7,13,15H,1-3,8-11H2/t13-/m0/s1
InChIKeyBOIMHOSXXNVYCU-ZDUSSCGKSA-N
MW297.39 g/mol
LogP2.89
Rot. Bonds3

About (3R)-1-cyclopropylsulfonyl-3-(4-fluorophenyl)azepane

(3R)-1-cyclopropylsulfonyl-3-(4-fluorophenyl)azepane (PubChem CID 99882600) has the molecular formula C15H20FNO2S and a molecular weight of 297.39 g/mol. Its IUPAC name is (3R)-1-cyclopropylsulfonyl-3-(4-fluorophenyl)azepane.

Molecular Properties

Compound Name(3R)-1-cyclopropylsulfonyl-3-(4-fluorophenyl)azepane
PubChem CID99882600
Molecular FormulaC15H20FNO2S
Molecular Weight297.39 g/mol
Exact Mass297.12
IUPAC Name(3R)-1-cyclopropylsulfonyl-3-(4-fluorophenyl)azepane
SMILESO=S(=O)(C1CC1)N1CCCC[C@H](c2ccc(F)cc2)C1
InChIInChI=1S/C15H20FNO2S/c16-14-6-4-12(5-7-14)13-3-1-2-10-17(11-13)20(18,19)15-8-9-15/h4-7,13,15H,1-3,8-11H2/t13-/m0/s1
InChIKeyBOIMHOSXXNVYCU-ZDUSSCGKSA-N
XLogP2.89
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.39
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-cyclopropylsulfonyl-3-(4-fluorophenyl)azepane?
The IUPAC name of (3R)-1-cyclopropylsulfonyl-3-(4-fluorophenyl)azepane (CID 99882600) is (3R)-1-cyclopropylsulfonyl-3-(4-fluorophenyl)azepane.
What is the SMILES notation for (3R)-1-cyclopropylsulfonyl-3-(4-fluorophenyl)azepane?
The canonical SMILES for (3R)-1-cyclopropylsulfonyl-3-(4-fluorophenyl)azepane is O=S(=O)(C1CC1)N1CCCC[C@H](c2ccc(F)cc2)C1.
What is the InChIKey of (3R)-1-cyclopropylsulfonyl-3-(4-fluorophenyl)azepane?
The InChIKey is BOIMHOSXXNVYCU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H20FNO2S/c16-14-6-4-12(5-7-14)13-3-1-2-10-17(11-13)20(18,19)15-8-9-15/h4-7,13,15H,1-3,8-11H2/t13-/m0/s1.
What are the key properties of (3R)-1-cyclopropylsulfonyl-3-(4-fluorophenyl)azepane?
(3R)-1-cyclopropylsulfonyl-3-(4-fluorophenyl)azepane has a molecular weight of 297.39 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-cyclopropylsulfonyl-3-(4-fluorophenyl)azepane is sourced from PubChem (CID 99882600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).