cyclopentyl-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone

C12H22N2O3S — CID 47024302

IUPACcyclopentyl-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone
SMILESCS(=O)(=O)N1CCCN(C(=O)C2CCCC2)CC1
InChIInChI=1S/C12H22N2O3S/c1-18(16,17)14-8-4-7-13(9-10-14)12(15)11-5-2-3-6-11/h11H,2-10H2,1H3
InChIKeyUISMXBCDLIKYJW-UHFFFAOYSA-N
MW274.39 g/mol
LogP0.67
Rot. Bonds2

About cyclopentyl-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone

cyclopentyl-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone (PubChem CID 47024302) has the molecular formula C12H22N2O3S and a molecular weight of 274.39 g/mol. Its IUPAC name is cyclopentyl-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Namecyclopentyl-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone
PubChem CID47024302
Molecular FormulaC12H22N2O3S
Molecular Weight274.39 g/mol
Exact Mass274.14
IUPAC Namecyclopentyl-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone
SMILESCS(=O)(=O)N1CCCN(C(=O)C2CCCC2)CC1
InChIInChI=1S/C12H22N2O3S/c1-18(16,17)14-8-4-7-13(9-10-14)12(15)11-5-2-3-6-11/h11H,2-10H2,1H3
InChIKeyUISMXBCDLIKYJW-UHFFFAOYSA-N
XLogP0.67
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
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 cyclopentyl-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone?
The IUPAC name of cyclopentyl-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone (CID 47024302) is cyclopentyl-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for cyclopentyl-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for cyclopentyl-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone is CS(=O)(=O)N1CCCN(C(=O)C2CCCC2)CC1.
What is the InChIKey of cyclopentyl-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone?
The InChIKey is UISMXBCDLIKYJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3S/c1-18(16,17)14-8-4-7-13(9-10-14)12(15)11-5-2-3-6-11/h11H,2-10H2,1H3.
What are the key properties of cyclopentyl-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone?
cyclopentyl-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone has a molecular weight of 274.39 g/mol, XLogP of 0.67, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 47024302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).