2-[4-(2-methylsulfonylethylsulfonyl)-1,4-diazepan-1-yl]ethanol

C10H22N2O5S2 — CID 55205408

IUPAC2-[4-(2-methylsulfonylethylsulfonyl)-1,4-diazepan-1-yl]ethanol
SMILESCS(=O)(=O)CCS(=O)(=O)N1CCCN(CCO)CC1
InChIInChI=1S/C10H22N2O5S2/c1-18(14,15)9-10-19(16,17)12-4-2-3-11(5-6-12)7-8-13/h13H,2-10H2,1H3
InChIKeyHTQJFIFBCBEZLS-UHFFFAOYSA-N
MW314.43 g/mol
LogP-1.64
Rot. Bonds6

About 2-[4-(2-methylsulfonylethylsulfonyl)-1,4-diazepan-1-yl]ethanol

2-[4-(2-methylsulfonylethylsulfonyl)-1,4-diazepan-1-yl]ethanol (PubChem CID 55205408) has the molecular formula C10H22N2O5S2 and a molecular weight of 314.43 g/mol. Its IUPAC name is 2-[4-(2-methylsulfonylethylsulfonyl)-1,4-diazepan-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-(2-methylsulfonylethylsulfonyl)-1,4-diazepan-1-yl]ethanol
PubChem CID55205408
Molecular FormulaC10H22N2O5S2
Molecular Weight314.43 g/mol
Exact Mass314.10
IUPAC Name2-[4-(2-methylsulfonylethylsulfonyl)-1,4-diazepan-1-yl]ethanol
SMILESCS(=O)(=O)CCS(=O)(=O)N1CCCN(CCO)CC1
InChIInChI=1S/C10H22N2O5S2/c1-18(14,15)9-10-19(16,17)12-4-2-3-11(5-6-12)7-8-13/h13H,2-10H2,1H3
InChIKeyHTQJFIFBCBEZLS-UHFFFAOYSA-N
XLogP-1.64
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 5-1.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methylsulfonylethylsulfonyl)-1,4-diazepan-1-yl]ethanol?
The IUPAC name of 2-[4-(2-methylsulfonylethylsulfonyl)-1,4-diazepan-1-yl]ethanol (CID 55205408) is 2-[4-(2-methylsulfonylethylsulfonyl)-1,4-diazepan-1-yl]ethanol.
What is the SMILES notation for 2-[4-(2-methylsulfonylethylsulfonyl)-1,4-diazepan-1-yl]ethanol?
The canonical SMILES for 2-[4-(2-methylsulfonylethylsulfonyl)-1,4-diazepan-1-yl]ethanol is CS(=O)(=O)CCS(=O)(=O)N1CCCN(CCO)CC1.
What is the InChIKey of 2-[4-(2-methylsulfonylethylsulfonyl)-1,4-diazepan-1-yl]ethanol?
The InChIKey is HTQJFIFBCBEZLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22N2O5S2/c1-18(14,15)9-10-19(16,17)12-4-2-3-11(5-6-12)7-8-13/h13H,2-10H2,1H3.
What are the key properties of 2-[4-(2-methylsulfonylethylsulfonyl)-1,4-diazepan-1-yl]ethanol?
2-[4-(2-methylsulfonylethylsulfonyl)-1,4-diazepan-1-yl]ethanol has a molecular weight of 314.43 g/mol, XLogP of -1.64, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methylsulfonylethylsulfonyl)-1,4-diazepan-1-yl]ethanol is sourced from PubChem (CID 55205408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).