1-methylsulfonyl-1,4-diazepane;hydrochloride

C6H15ClN2O2S — CID 17466453

IUPAC1-methylsulfonyl-1,4-diazepane;hydrochloride
SMILESCS(=O)(=O)N1CCCNCC1.Cl
InChIInChI=1S/C6H14N2O2S.ClH/c1-11(9,10)8-5-2-3-7-4-6-8;/h7H,2-6H2,1H3;1H
InChIKeyGHIUUQNSPNRPTP-UHFFFAOYSA-N
MW214.72 g/mol
LogP-0.34
Rot. Bonds1

About 1-methylsulfonyl-1,4-diazepane;hydrochloride

1-methylsulfonyl-1,4-diazepane;hydrochloride (PubChem CID 17466453) has the molecular formula C6H15ClN2O2S and a molecular weight of 214.72 g/mol. Its IUPAC name is 1-methylsulfonyl-1,4-diazepane;hydrochloride.

Molecular Properties

Compound Name1-methylsulfonyl-1,4-diazepane;hydrochloride
PubChem CID17466453
Molecular FormulaC6H15ClN2O2S
Molecular Weight214.72 g/mol
Exact Mass214.05
IUPAC Name1-methylsulfonyl-1,4-diazepane;hydrochloride
SMILESCS(=O)(=O)N1CCCNCC1.Cl
InChIInChI=1S/C6H14N2O2S.ClH/c1-11(9,10)8-5-2-3-7-4-6-8;/h7H,2-6H2,1H3;1H
InChIKeyGHIUUQNSPNRPTP-UHFFFAOYSA-N
XLogP-0.34
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.72
LogP ≤ 5-0.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-1,4-diazepane;hydrochloride?
The IUPAC name of 1-methylsulfonyl-1,4-diazepane;hydrochloride (CID 17466453) is 1-methylsulfonyl-1,4-diazepane;hydrochloride.
What is the SMILES notation for 1-methylsulfonyl-1,4-diazepane;hydrochloride?
The canonical SMILES for 1-methylsulfonyl-1,4-diazepane;hydrochloride is CS(=O)(=O)N1CCCNCC1.Cl.
What is the InChIKey of 1-methylsulfonyl-1,4-diazepane;hydrochloride?
The InChIKey is GHIUUQNSPNRPTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14N2O2S.ClH/c1-11(9,10)8-5-2-3-7-4-6-8;/h7H,2-6H2,1H3;1H.
What are the key properties of 1-methylsulfonyl-1,4-diazepane;hydrochloride?
1-methylsulfonyl-1,4-diazepane;hydrochloride has a molecular weight of 214.72 g/mol, XLogP of -0.34, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-1,4-diazepane;hydrochloride is sourced from PubChem (CID 17466453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).