1-[4-(cyclobutylmethylsulfonyl)-1,4-diazepan-1-yl]ethanone

C12H22N2O3S — CID 71907886

IUPAC1-[4-(cyclobutylmethylsulfonyl)-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(S(=O)(=O)CC2CCC2)CC1
InChIInChI=1S/C12H22N2O3S/c1-11(15)13-6-3-7-14(9-8-13)18(16,17)10-12-4-2-5-12/h12H,2-10H2,1H3
InChIKeyFWMCMJSNLXXCSA-UHFFFAOYSA-N
MW274.39 g/mol
LogP0.67
Rot. Bonds3

About 1-[4-(cyclobutylmethylsulfonyl)-1,4-diazepan-1-yl]ethanone

1-[4-(cyclobutylmethylsulfonyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 71907886) has the molecular formula C12H22N2O3S and a molecular weight of 274.39 g/mol. Its IUPAC name is 1-[4-(cyclobutylmethylsulfonyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(cyclobutylmethylsulfonyl)-1,4-diazepan-1-yl]ethanone
PubChem CID71907886
Molecular FormulaC12H22N2O3S
Molecular Weight274.39 g/mol
Exact Mass274.14
IUPAC Name1-[4-(cyclobutylmethylsulfonyl)-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(S(=O)(=O)CC2CCC2)CC1
InChIInChI=1S/C12H22N2O3S/c1-11(15)13-6-3-7-14(9-8-13)18(16,17)10-12-4-2-5-12/h12H,2-10H2,1H3
InChIKeyFWMCMJSNLXXCSA-UHFFFAOYSA-N
XLogP0.67
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyclobutylmethylsulfonyl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[4-(cyclobutylmethylsulfonyl)-1,4-diazepan-1-yl]ethanone (CID 71907886) is 1-[4-(cyclobutylmethylsulfonyl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[4-(cyclobutylmethylsulfonyl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[4-(cyclobutylmethylsulfonyl)-1,4-diazepan-1-yl]ethanone is CC(=O)N1CCCN(S(=O)(=O)CC2CCC2)CC1.
What is the InChIKey of 1-[4-(cyclobutylmethylsulfonyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is FWMCMJSNLXXCSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3S/c1-11(15)13-6-3-7-14(9-8-13)18(16,17)10-12-4-2-5-12/h12H,2-10H2,1H3.
What are the key properties of 1-[4-(cyclobutylmethylsulfonyl)-1,4-diazepan-1-yl]ethanone?
1-[4-(cyclobutylmethylsulfonyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 274.39 g/mol, XLogP of 0.67, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyclobutylmethylsulfonyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 71907886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).