1-(oxolan-3-ylmethylsulfonyl)-1,4-diazepane;hydrochloride

C10H21ClN2O3S — CID 119963176

IUPAC1-(oxolan-3-ylmethylsulfonyl)-1,4-diazepane;hydrochloride
SMILESCl.O=S(=O)(CC1CCOC1)N1CCCNCC1
InChIInChI=1S/C10H20N2O3S.ClH/c13-16(14,9-10-2-7-15-8-10)12-5-1-3-11-4-6-12;/h10-11H,1-9H2;1H
InChIKeyKBJHMQCJQGYQOG-UHFFFAOYSA-N
MW284.81 g/mol
LogP0.07
Rot. Bonds3

About 1-(oxolan-3-ylmethylsulfonyl)-1,4-diazepane;hydrochloride

1-(oxolan-3-ylmethylsulfonyl)-1,4-diazepane;hydrochloride (PubChem CID 119963176) has the molecular formula C10H21ClN2O3S and a molecular weight of 284.81 g/mol. Its IUPAC name is 1-(oxolan-3-ylmethylsulfonyl)-1,4-diazepane;hydrochloride.

Molecular Properties

Compound Name1-(oxolan-3-ylmethylsulfonyl)-1,4-diazepane;hydrochloride
PubChem CID119963176
Molecular FormulaC10H21ClN2O3S
Molecular Weight284.81 g/mol
Exact Mass284.10
IUPAC Name1-(oxolan-3-ylmethylsulfonyl)-1,4-diazepane;hydrochloride
SMILESCl.O=S(=O)(CC1CCOC1)N1CCCNCC1
InChIInChI=1S/C10H20N2O3S.ClH/c13-16(14,9-10-2-7-15-8-10)12-5-1-3-11-4-6-12;/h10-11H,1-9H2;1H
InChIKeyKBJHMQCJQGYQOG-UHFFFAOYSA-N
XLogP0.07
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.81
LogP ≤ 50.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(oxolan-3-ylmethylsulfonyl)-1,4-diazepane;hydrochloride?
The IUPAC name of 1-(oxolan-3-ylmethylsulfonyl)-1,4-diazepane;hydrochloride (CID 119963176) is 1-(oxolan-3-ylmethylsulfonyl)-1,4-diazepane;hydrochloride.
What is the SMILES notation for 1-(oxolan-3-ylmethylsulfonyl)-1,4-diazepane;hydrochloride?
The canonical SMILES for 1-(oxolan-3-ylmethylsulfonyl)-1,4-diazepane;hydrochloride is Cl.O=S(=O)(CC1CCOC1)N1CCCNCC1.
What is the InChIKey of 1-(oxolan-3-ylmethylsulfonyl)-1,4-diazepane;hydrochloride?
The InChIKey is KBJHMQCJQGYQOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O3S.ClH/c13-16(14,9-10-2-7-15-8-10)12-5-1-3-11-4-6-12;/h10-11H,1-9H2;1H.
What are the key properties of 1-(oxolan-3-ylmethylsulfonyl)-1,4-diazepane;hydrochloride?
1-(oxolan-3-ylmethylsulfonyl)-1,4-diazepane;hydrochloride has a molecular weight of 284.81 g/mol, XLogP of 0.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxolan-3-ylmethylsulfonyl)-1,4-diazepane;hydrochloride is sourced from PubChem (CID 119963176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).