1-(2-ethylbutylsulfonyl)-1,4-diazepane;hydrochloride

C11H25ClN2O2S — CID 119963310

IUPAC1-(2-ethylbutylsulfonyl)-1,4-diazepane;hydrochloride
SMILESCCC(CC)CS(=O)(=O)N1CCCNCC1.Cl
InChIInChI=1S/C11H24N2O2S.ClH/c1-3-11(4-2)10-16(14,15)13-8-5-6-12-7-9-13;/h11-12H,3-10H2,1-2H3;1H
InChIKeyPCPGZSHUWUGJDV-UHFFFAOYSA-N
MW284.85 g/mol
LogP1.47
Rot. Bonds5

About 1-(2-ethylbutylsulfonyl)-1,4-diazepane;hydrochloride

1-(2-ethylbutylsulfonyl)-1,4-diazepane;hydrochloride (PubChem CID 119963310) has the molecular formula C11H25ClN2O2S and a molecular weight of 284.85 g/mol. Its IUPAC name is 1-(2-ethylbutylsulfonyl)-1,4-diazepane;hydrochloride.

Molecular Properties

Compound Name1-(2-ethylbutylsulfonyl)-1,4-diazepane;hydrochloride
PubChem CID119963310
Molecular FormulaC11H25ClN2O2S
Molecular Weight284.85 g/mol
Exact Mass284.13
IUPAC Name1-(2-ethylbutylsulfonyl)-1,4-diazepane;hydrochloride
SMILESCCC(CC)CS(=O)(=O)N1CCCNCC1.Cl
InChIInChI=1S/C11H24N2O2S.ClH/c1-3-11(4-2)10-16(14,15)13-8-5-6-12-7-9-13;/h11-12H,3-10H2,1-2H3;1H
InChIKeyPCPGZSHUWUGJDV-UHFFFAOYSA-N
XLogP1.47
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.85
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylbutylsulfonyl)-1,4-diazepane;hydrochloride?
The IUPAC name of 1-(2-ethylbutylsulfonyl)-1,4-diazepane;hydrochloride (CID 119963310) is 1-(2-ethylbutylsulfonyl)-1,4-diazepane;hydrochloride.
What is the SMILES notation for 1-(2-ethylbutylsulfonyl)-1,4-diazepane;hydrochloride?
The canonical SMILES for 1-(2-ethylbutylsulfonyl)-1,4-diazepane;hydrochloride is CCC(CC)CS(=O)(=O)N1CCCNCC1.Cl.
What is the InChIKey of 1-(2-ethylbutylsulfonyl)-1,4-diazepane;hydrochloride?
The InChIKey is PCPGZSHUWUGJDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24N2O2S.ClH/c1-3-11(4-2)10-16(14,15)13-8-5-6-12-7-9-13;/h11-12H,3-10H2,1-2H3;1H.
What are the key properties of 1-(2-ethylbutylsulfonyl)-1,4-diazepane;hydrochloride?
1-(2-ethylbutylsulfonyl)-1,4-diazepane;hydrochloride has a molecular weight of 284.85 g/mol, XLogP of 1.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylbutylsulfonyl)-1,4-diazepane;hydrochloride is sourced from PubChem (CID 119963310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).