1-(2-propan-2-ylsulfonylethyl)-3-propyl-1,4-diazepane

C13H28N2O2S — CID 106733340

IUPAC1-(2-propan-2-ylsulfonylethyl)-3-propyl-1,4-diazepane
SMILESCCCC1CN(CCS(=O)(=O)C(C)C)CCCN1
InChIInChI=1S/C13H28N2O2S/c1-4-6-13-11-15(8-5-7-14-13)9-10-18(16,17)12(2)3/h12-14H,4-11H2,1-3H3
InChIKeyCQACPIXTPOVWIS-UHFFFAOYSA-N
MW276.45 g/mol
LogP1.27
Rot. Bonds6

About 1-(2-propan-2-ylsulfonylethyl)-3-propyl-1,4-diazepane

1-(2-propan-2-ylsulfonylethyl)-3-propyl-1,4-diazepane (PubChem CID 106733340) has the molecular formula C13H28N2O2S and a molecular weight of 276.45 g/mol. Its IUPAC name is 1-(2-propan-2-ylsulfonylethyl)-3-propyl-1,4-diazepane.

Molecular Properties

Compound Name1-(2-propan-2-ylsulfonylethyl)-3-propyl-1,4-diazepane
PubChem CID106733340
Molecular FormulaC13H28N2O2S
Molecular Weight276.45 g/mol
Exact Mass276.19
IUPAC Name1-(2-propan-2-ylsulfonylethyl)-3-propyl-1,4-diazepane
SMILESCCCC1CN(CCS(=O)(=O)C(C)C)CCCN1
InChIInChI=1S/C13H28N2O2S/c1-4-6-13-11-15(8-5-7-14-13)9-10-18(16,17)12(2)3/h12-14H,4-11H2,1-3H3
InChIKeyCQACPIXTPOVWIS-UHFFFAOYSA-N
XLogP1.27
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.45
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1,3-dipropyl-1,4-diazepane
CID 64870092
1-(2-tert-butylsulfonylethyl)-3-propylpiperazine
CID 106732688
3-methyl-1-(2-propan-2-ylsulfonylethyl)piperazine;hydrochloride
CID 119924370
1-[(1-methylsulfonylpiperidin-3-yl)methyl]-3-propyl-1,4-diazepane
CID 79620232
(2R)-2-(2-propan-2-ylsulfonylethyl)piperidine
CID 28708555
2-(2-methylpropyl)-1-(2-propan-2-ylsulfonylethyl)-5-propylpiperazine
CID 106732868
1-(2-propan-2-ylsulfonylethyl)-N-propylpiperidin-3-amine
CID 106721523
1-[(1,4-dimethylpiperazin-2-yl)methyl]-3-propyl-1,4-diazepane
CID 64951002
3-ethyl-3-methyl-1-(2-propan-2-ylsulfonylethyl)-1,4-diazepane
CID 106733365
1-[2-(1-methylpyrazol-4-yl)ethyl]-3-propyl-1,4-diazepane
CID 103016702
1-[(1-methylcyclohexyl)methyl]-3-propyl-1,4-diazepane
CID 114095161
1-[(1-ethylpiperidin-4-yl)methyl]-3-propyl-1,4-diazepane
CID 64949336

Frequently Asked Questions

What is the IUPAC name of 1-(2-propan-2-ylsulfonylethyl)-3-propyl-1,4-diazepane?
The IUPAC name of 1-(2-propan-2-ylsulfonylethyl)-3-propyl-1,4-diazepane (CID 106733340) is 1-(2-propan-2-ylsulfonylethyl)-3-propyl-1,4-diazepane.
What is the SMILES notation for 1-(2-propan-2-ylsulfonylethyl)-3-propyl-1,4-diazepane?
The canonical SMILES for 1-(2-propan-2-ylsulfonylethyl)-3-propyl-1,4-diazepane is CCCC1CN(CCS(=O)(=O)C(C)C)CCCN1.
What is the InChIKey of 1-(2-propan-2-ylsulfonylethyl)-3-propyl-1,4-diazepane?
The InChIKey is CQACPIXTPOVWIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2O2S/c1-4-6-13-11-15(8-5-7-14-13)9-10-18(16,17)12(2)3/h12-14H,4-11H2,1-3H3.
What are the key properties of 1-(2-propan-2-ylsulfonylethyl)-3-propyl-1,4-diazepane?
1-(2-propan-2-ylsulfonylethyl)-3-propyl-1,4-diazepane has a molecular weight of 276.45 g/mol, XLogP of 1.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-propan-2-ylsulfonylethyl)-3-propyl-1,4-diazepane is sourced from PubChem (CID 106733340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).