2-(bromomethyl)-1-(cyclopropylmethylsulfonyl)azepane

C11H20BrNO2S — CID 116639693

IUPAC2-(bromomethyl)-1-(cyclopropylmethylsulfonyl)azepane
SMILESO=S(=O)(CC1CC1)N1CCCCCC1CBr
InChIInChI=1S/C11H20BrNO2S/c12-8-11-4-2-1-3-7-13(11)16(14,15)9-10-5-6-10/h10-11H,1-9H2
InChIKeyLNTRNNKQYWTZCA-UHFFFAOYSA-N
MW310.26 g/mol
LogP2.37
Rot. Bonds4

About 2-(bromomethyl)-1-(cyclopropylmethylsulfonyl)azepane

2-(bromomethyl)-1-(cyclopropylmethylsulfonyl)azepane (PubChem CID 116639693) has the molecular formula C11H20BrNO2S and a molecular weight of 310.26 g/mol. Its IUPAC name is 2-(bromomethyl)-1-(cyclopropylmethylsulfonyl)azepane.

Molecular Properties

Compound Name2-(bromomethyl)-1-(cyclopropylmethylsulfonyl)azepane
PubChem CID116639693
Molecular FormulaC11H20BrNO2S
Molecular Weight310.26 g/mol
Exact Mass309.04
IUPAC Name2-(bromomethyl)-1-(cyclopropylmethylsulfonyl)azepane
SMILESO=S(=O)(CC1CC1)N1CCCCCC1CBr
InChIInChI=1S/C11H20BrNO2S/c12-8-11-4-2-1-3-7-13(11)16(14,15)9-10-5-6-10/h10-11H,1-9H2
InChIKeyLNTRNNKQYWTZCA-UHFFFAOYSA-N
XLogP2.37
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.26
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-[1-(cyclopropylmethylsulfonyl)piperidin-2-yl]ethanol
CID 64988050
1-[2-(bromomethyl)piperidin-1-yl]sulfonylazepane
CID 80677173
2-(bromomethyl)-1-(2-methylpropylsulfonyl)piperidine
CID 80675919
1-(bromomethylsulfonyl)-2-ethylpiperidine
CID 83093366
1-(cyclopropylmethylsulfonyl)piperidin-2-amine
CID 64987724
2-[1-(cyclohexylmethylsulfonyl)pyrrolidin-2-yl]acetic acid
CID 61453655
N-[[1-(cyclohexylmethylsulfonyl)piperidin-2-yl]methyl]propan-1-amine
CID 63880164
3-[1-(cyclohexylmethylsulfonyl)pyrrolidin-2-yl]propan-1-ol
CID 62467761
2-(bromomethyl)-1-propylsulfonylpyrrolidine
CID 74554979
1-(bromomethylsulfonyl)-2-propylpiperidine
CID 83085891
3-amino-N-[[1-(cyclohexylmethylsulfonyl)piperidin-2-yl]methyl]propanamide
CID 120584411
(2S)-2-ethyl-1-(2-ethylbutylsulfonyl)azepane
CID 99809995

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-1-(cyclopropylmethylsulfonyl)azepane?
The IUPAC name of 2-(bromomethyl)-1-(cyclopropylmethylsulfonyl)azepane (CID 116639693) is 2-(bromomethyl)-1-(cyclopropylmethylsulfonyl)azepane.
What is the SMILES notation for 2-(bromomethyl)-1-(cyclopropylmethylsulfonyl)azepane?
The canonical SMILES for 2-(bromomethyl)-1-(cyclopropylmethylsulfonyl)azepane is O=S(=O)(CC1CC1)N1CCCCCC1CBr.
What is the InChIKey of 2-(bromomethyl)-1-(cyclopropylmethylsulfonyl)azepane?
The InChIKey is LNTRNNKQYWTZCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20BrNO2S/c12-8-11-4-2-1-3-7-13(11)16(14,15)9-10-5-6-10/h10-11H,1-9H2.
What are the key properties of 2-(bromomethyl)-1-(cyclopropylmethylsulfonyl)azepane?
2-(bromomethyl)-1-(cyclopropylmethylsulfonyl)azepane has a molecular weight of 310.26 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-1-(cyclopropylmethylsulfonyl)azepane is sourced from PubChem (CID 116639693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).