2-bromo-6-[(4S)-4-methylsulfonylazepan-1-yl]benzonitrile

C14H17BrN2O2S — CID 164630987

IUPAC2-bromo-6-[(4S)-4-methylsulfonylazepan-1-yl]benzonitrile
SMILESCS(=O)(=O)[C@H]1CCCN(c2cccc(Br)c2C#N)CC1
InChIInChI=1S/C14H17BrN2O2S/c1-20(18,19)11-4-3-8-17(9-7-11)14-6-2-5-13(15)12(14)10-16/h2,5-6,11H,3-4,7-9H2,1H3/t11-/m0/s1
InChIKeyRDTQJWJRJAYUJK-NSHDSACASA-N
MW357.27 g/mol
LogP2.72
Rot. Bonds2

About 2-bromo-6-[(4S)-4-methylsulfonylazepan-1-yl]benzonitrile

2-bromo-6-[(4S)-4-methylsulfonylazepan-1-yl]benzonitrile (PubChem CID 164630987) has the molecular formula C14H17BrN2O2S and a molecular weight of 357.27 g/mol. Its IUPAC name is 2-bromo-6-[(4S)-4-methylsulfonylazepan-1-yl]benzonitrile.

Molecular Properties

Compound Name2-bromo-6-[(4S)-4-methylsulfonylazepan-1-yl]benzonitrile
PubChem CID164630987
Molecular FormulaC14H17BrN2O2S
Molecular Weight357.27 g/mol
Exact Mass356.02
IUPAC Name2-bromo-6-[(4S)-4-methylsulfonylazepan-1-yl]benzonitrile
SMILESCS(=O)(=O)[C@H]1CCCN(c2cccc(Br)c2C#N)CC1
InChIInChI=1S/C14H17BrN2O2S/c1-20(18,19)11-4-3-8-17(9-7-11)14-6-2-5-13(15)12(14)10-16/h2,5-6,11H,3-4,7-9H2,1H3/t11-/m0/s1
InChIKeyRDTQJWJRJAYUJK-NSHDSACASA-N
XLogP2.72
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.27
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[(4S)-4-methylsulfonylazepan-1-yl]benzonitrile?
The IUPAC name of 2-bromo-6-[(4S)-4-methylsulfonylazepan-1-yl]benzonitrile (CID 164630987) is 2-bromo-6-[(4S)-4-methylsulfonylazepan-1-yl]benzonitrile.
What is the SMILES notation for 2-bromo-6-[(4S)-4-methylsulfonylazepan-1-yl]benzonitrile?
The canonical SMILES for 2-bromo-6-[(4S)-4-methylsulfonylazepan-1-yl]benzonitrile is CS(=O)(=O)[C@H]1CCCN(c2cccc(Br)c2C#N)CC1.
What is the InChIKey of 2-bromo-6-[(4S)-4-methylsulfonylazepan-1-yl]benzonitrile?
The InChIKey is RDTQJWJRJAYUJK-NSHDSACASA-N. The full InChI is InChI=1S/C14H17BrN2O2S/c1-20(18,19)11-4-3-8-17(9-7-11)14-6-2-5-13(15)12(14)10-16/h2,5-6,11H,3-4,7-9H2,1H3/t11-/m0/s1.
What are the key properties of 2-bromo-6-[(4S)-4-methylsulfonylazepan-1-yl]benzonitrile?
2-bromo-6-[(4S)-4-methylsulfonylazepan-1-yl]benzonitrile has a molecular weight of 357.27 g/mol, XLogP of 2.72, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[(4S)-4-methylsulfonylazepan-1-yl]benzonitrile is sourced from PubChem (CID 164630987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).