1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone

C8H16N2O3S — CID 53016288

IUPAC1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone
SMILESCC(=O)N1CCCN(S(C)(=O)=O)CC1
InChIInChI=1S/C8H16N2O3S/c1-8(11)9-4-3-5-10(7-6-9)14(2,12)13/h3-7H2,1-2H3
InChIKeyPRANVYCOCXOHCS-UHFFFAOYSA-N
MW220.29 g/mol
LogP-0.50
Rot. Bonds1

About 1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone

1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone (PubChem CID 53016288) has the molecular formula C8H16N2O3S and a molecular weight of 220.29 g/mol. Its IUPAC name is 1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone.

Molecular Properties

Compound Name1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone
PubChem CID53016288
Molecular FormulaC8H16N2O3S
Molecular Weight220.29 g/mol
Exact Mass220.09
IUPAC Name1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone
SMILESCC(=O)N1CCCN(S(C)(=O)=O)CC1
InChIInChI=1S/C8H16N2O3S/c1-8(11)9-4-3-5-10(7-6-9)14(2,12)13/h3-7H2,1-2H3
InChIKeyPRANVYCOCXOHCS-UHFFFAOYSA-N
XLogP-0.50
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.29
LogP ≤ 5-0.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone?
The IUPAC name of 1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone (CID 53016288) is 1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone.
What is the SMILES notation for 1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone?
The canonical SMILES for 1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone is CC(=O)N1CCCN(S(C)(=O)=O)CC1.
What is the InChIKey of 1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone?
The InChIKey is PRANVYCOCXOHCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O3S/c1-8(11)9-4-3-5-10(7-6-9)14(2,12)13/h3-7H2,1-2H3.
What are the key properties of 1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone?
1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone has a molecular weight of 220.29 g/mol, XLogP of -0.50, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone is sourced from PubChem (CID 53016288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).