1-methyl-4-methylsulfonyl-1,4-diazepane

C7H16N2O2S — CID 23594880

IUPAC1-methyl-4-methylsulfonyl-1,4-diazepane
SMILESCN1CCCN(S(C)(=O)=O)CC1
InChIInChI=1S/C7H16N2O2S/c1-8-4-3-5-9(7-6-8)12(2,10)11/h3-7H2,1-2H3
InChIKeyLGZLSDGLOQOTPZ-UHFFFAOYSA-N
MW192.28 g/mol
LogP-0.42
Rot. Bonds1

About 1-methyl-4-methylsulfonyl-1,4-diazepane

1-methyl-4-methylsulfonyl-1,4-diazepane (PubChem CID 23594880) has the molecular formula C7H16N2O2S and a molecular weight of 192.28 g/mol. Its IUPAC name is 1-methyl-4-methylsulfonyl-1,4-diazepane.

Molecular Properties

Compound Name1-methyl-4-methylsulfonyl-1,4-diazepane
PubChem CID23594880
Molecular FormulaC7H16N2O2S
Molecular Weight192.28 g/mol
Exact Mass192.09
IUPAC Name1-methyl-4-methylsulfonyl-1,4-diazepane
SMILESCN1CCCN(S(C)(=O)=O)CC1
InChIInChI=1S/C7H16N2O2S/c1-8-4-3-5-9(7-6-8)12(2,10)11/h3-7H2,1-2H3
InChIKeyLGZLSDGLOQOTPZ-UHFFFAOYSA-N
XLogP-0.42
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.28
LogP ≤ 5-0.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-Methyl-4-(trifluoromethylsulfonyl)-1,4-diazepane
CID 57970204
1-Methylsulfonyl-4-(2,2,2-trifluoroethyl)-1,4-diazepane
CID 90298056
1,4-Bis(methylsulfonyl)-1,4-diazepane
CID 4138229
1-Methanidyl-4-methylsulfonyl-1,4-diazepan-1-ium
CID 21029931
1-Methylsulfonyl-4-propyl-1,4-diazepane
CID 47038873
N-[2-(dipropylamino)ethyl]-N-methylmethanesulfonamide
CID 57792101
1-Methylsulfonyl-4-propan-2-yl-1,4-diazepane
CID 58110269
1-Tert-butyl-4-methylsulfonyl-1,4-diazepane
CID 59655692
1-Methyl-4-propan-2-ylsulfonyl-1,4-diazepane
CID 59759933
N,N,4-trimethyl-1,4-diazepane-1-sulfonamide
CID 59786715
1-Ethyl-4-methylsulfonyl-1,4-diazepane
CID 60395192
1-(2-Methylpropyl)-4-methylsulfonyl-1,4-diazepane
CID 60501762

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-methylsulfonyl-1,4-diazepane?
The IUPAC name of 1-methyl-4-methylsulfonyl-1,4-diazepane (CID 23594880) is 1-methyl-4-methylsulfonyl-1,4-diazepane.
What is the SMILES notation for 1-methyl-4-methylsulfonyl-1,4-diazepane?
The canonical SMILES for 1-methyl-4-methylsulfonyl-1,4-diazepane is CN1CCCN(S(C)(=O)=O)CC1.
What is the InChIKey of 1-methyl-4-methylsulfonyl-1,4-diazepane?
The InChIKey is LGZLSDGLOQOTPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16N2O2S/c1-8-4-3-5-9(7-6-8)12(2,10)11/h3-7H2,1-2H3.
What are the key properties of 1-methyl-4-methylsulfonyl-1,4-diazepane?
1-methyl-4-methylsulfonyl-1,4-diazepane has a molecular weight of 192.28 g/mol, XLogP of -0.42, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-methylsulfonyl-1,4-diazepane is sourced from PubChem (CID 23594880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).