1-(chloromethylsulfonyl)-4-methyl-1,4-diazepane

C7H15ClN2O2S — CID 63664100

IUPAC1-(chloromethylsulfonyl)-4-methyl-1,4-diazepane
SMILESCN1CCCN(S(=O)(=O)CCl)CC1
InChIInChI=1S/C7H15ClN2O2S/c1-9-3-2-4-10(6-5-9)13(11,12)7-8/h2-7H2,1H3
InChIKeySFRAQFXFNPJLCS-UHFFFAOYSA-N
MW226.73 g/mol
LogP0.15
Rot. Bonds2

About 1-(chloromethylsulfonyl)-4-methyl-1,4-diazepane

1-(chloromethylsulfonyl)-4-methyl-1,4-diazepane (PubChem CID 63664100) has the molecular formula C7H15ClN2O2S and a molecular weight of 226.73 g/mol. Its IUPAC name is 1-(chloromethylsulfonyl)-4-methyl-1,4-diazepane.

Molecular Properties

Compound Name1-(chloromethylsulfonyl)-4-methyl-1,4-diazepane
PubChem CID63664100
Molecular FormulaC7H15ClN2O2S
Molecular Weight226.73 g/mol
Exact Mass226.05
IUPAC Name1-(chloromethylsulfonyl)-4-methyl-1,4-diazepane
SMILESCN1CCCN(S(=O)(=O)CCl)CC1
InChIInChI=1S/C7H15ClN2O2S/c1-9-3-2-4-10(6-5-9)13(11,12)7-8/h2-7H2,1H3
InChIKeySFRAQFXFNPJLCS-UHFFFAOYSA-N
XLogP0.15
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.73
LogP ≤ 50.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(chloromethylsulfonyl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide
CID 55246213
2-[4-(chloromethylsulfonyl)-1,4-diazepan-1-yl]acetamide
CID 63666188
1-(chloromethylsulfonyl)-4,4-diethylpiperidine
CID 63663969
4-(chloromethylsulfonyl)-1,4-thiazepane
CID 63666027
1-(chloromethylsulfonyl)-4-(2-methylpropyl)piperazine
CID 63664929
1,4,8,12-tetramethyl-1,4,8,12-tetrazacyclopentadecane
CID 15198794
1,4,7-trimethyl-1,4,7-triazecane
CID 15461213
1,4-bis(propylsulfonyl)-1,4-diazepane
CID 52744132
1-butan-2-yl-4-(chloromethylsulfonyl)piperazine
CID 63664982
1-(chloromethylsulfonyl)-4-(thiophen-2-ylmethyl)-1,4-diazepane
CID 55245637
1-methyl-4-(3-piperidin-1-ylpropylsulfonyl)piperazine
CID 141053770
2-(4-methylpiperazin-1-yl)sulfonylacetic acid;hydrochloride
CID 50988500

Frequently Asked Questions

What is the IUPAC name of 1-(chloromethylsulfonyl)-4-methyl-1,4-diazepane?
The IUPAC name of 1-(chloromethylsulfonyl)-4-methyl-1,4-diazepane (CID 63664100) is 1-(chloromethylsulfonyl)-4-methyl-1,4-diazepane.
What is the SMILES notation for 1-(chloromethylsulfonyl)-4-methyl-1,4-diazepane?
The canonical SMILES for 1-(chloromethylsulfonyl)-4-methyl-1,4-diazepane is CN1CCCN(S(=O)(=O)CCl)CC1.
What is the InChIKey of 1-(chloromethylsulfonyl)-4-methyl-1,4-diazepane?
The InChIKey is SFRAQFXFNPJLCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15ClN2O2S/c1-9-3-2-4-10(6-5-9)13(11,12)7-8/h2-7H2,1H3.
What are the key properties of 1-(chloromethylsulfonyl)-4-methyl-1,4-diazepane?
1-(chloromethylsulfonyl)-4-methyl-1,4-diazepane has a molecular weight of 226.73 g/mol, XLogP of 0.15, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethylsulfonyl)-4-methyl-1,4-diazepane is sourced from PubChem (CID 63664100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).