1-butylsulfonyl-2-methyl-1,4-diazepane

C10H22N2O2S — CID 82243284

IUPAC1-butylsulfonyl-2-methyl-1,4-diazepane
SMILESCCCCS(=O)(=O)N1CCCNCC1C
InChIInChI=1S/C10H22N2O2S/c1-3-4-8-15(13,14)12-7-5-6-11-9-10(12)2/h10-11H,3-9H2,1-2H3
InChIKeyDAFWSLSGMFLLDB-UHFFFAOYSA-N
MW234.36 g/mol
LogP0.80
Rot. Bonds4

About 1-butylsulfonyl-2-methyl-1,4-diazepane

1-butylsulfonyl-2-methyl-1,4-diazepane (PubChem CID 82243284) has the molecular formula C10H22N2O2S and a molecular weight of 234.36 g/mol. Its IUPAC name is 1-butylsulfonyl-2-methyl-1,4-diazepane.

Molecular Properties

Compound Name1-butylsulfonyl-2-methyl-1,4-diazepane
PubChem CID82243284
Molecular FormulaC10H22N2O2S
Molecular Weight234.36 g/mol
Exact Mass234.14
IUPAC Name1-butylsulfonyl-2-methyl-1,4-diazepane
SMILESCCCCS(=O)(=O)N1CCCNCC1C
InChIInChI=1S/C10H22N2O2S/c1-3-4-8-15(13,14)12-7-5-6-11-9-10(12)2/h10-11H,3-9H2,1-2H3
InChIKeyDAFWSLSGMFLLDB-UHFFFAOYSA-N
XLogP0.80
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.36
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-1,4-diazepane-1-sulfonamide
CID 130848433
1-(3,3-dimethylbutylsulfonyl)-2-methylpiperazine
CID 103828936
1-(2-ethoxyethylsulfonyl)-2-methylpiperazine;hydrochloride
CID 119969815
(2S)-1-but-3-enylsulfonyl-2-methylpiperazine
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1-butylsulfonyl-N-(piperidin-3-ylmethyl)pyrrolidine-2-carboxamide
CID 119460608
2-methyl-1-(methylsulfonylmethylsulfonyl)piperazine
CID 82842565
(2R)-N-butyl-N,2-dimethylpiperazine-1-sulfonamide
CID 82756379
(2R)-2-methyl-1-prop-2-enylsulfonylpiperazine
CID 82755088
methyl 3-[(2S)-2-methylpiperazin-1-yl]sulfonylpropanoate
CID 82755874
1-butylsulfonyl-4-pyrrolidin-3-ylpiperidine
CID 91910159
2-methyl-1-(2-methylbutylsulfonyl)piperazine
CID 119970041
1-butylsulfonylpiperazine
CID 16769079

Frequently Asked Questions

What is the IUPAC name of 1-butylsulfonyl-2-methyl-1,4-diazepane?
The IUPAC name of 1-butylsulfonyl-2-methyl-1,4-diazepane (CID 82243284) is 1-butylsulfonyl-2-methyl-1,4-diazepane.
What is the SMILES notation for 1-butylsulfonyl-2-methyl-1,4-diazepane?
The canonical SMILES for 1-butylsulfonyl-2-methyl-1,4-diazepane is CCCCS(=O)(=O)N1CCCNCC1C.
What is the InChIKey of 1-butylsulfonyl-2-methyl-1,4-diazepane?
The InChIKey is DAFWSLSGMFLLDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22N2O2S/c1-3-4-8-15(13,14)12-7-5-6-11-9-10(12)2/h10-11H,3-9H2,1-2H3.
What are the key properties of 1-butylsulfonyl-2-methyl-1,4-diazepane?
1-butylsulfonyl-2-methyl-1,4-diazepane has a molecular weight of 234.36 g/mol, XLogP of 0.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butylsulfonyl-2-methyl-1,4-diazepane is sourced from PubChem (CID 82243284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).