cyclopropyl-(4-propan-2-ylsulfonyl-1,4-diazepan-1-yl)methanone

C12H22N2O3S — CID 53016322

IUPACcyclopropyl-(4-propan-2-ylsulfonyl-1,4-diazepan-1-yl)methanone
SMILESCC(C)S(=O)(=O)N1CCCN(C(=O)C2CC2)CC1
InChIInChI=1S/C12H22N2O3S/c1-10(2)18(16,17)14-7-3-6-13(8-9-14)12(15)11-4-5-11/h10-11H,3-9H2,1-2H3
InChIKeyJYTUFOWFJAWJFZ-UHFFFAOYSA-N
MW274.39 g/mol
LogP0.67
Rot. Bonds3

About cyclopropyl-(4-propan-2-ylsulfonyl-1,4-diazepan-1-yl)methanone

cyclopropyl-(4-propan-2-ylsulfonyl-1,4-diazepan-1-yl)methanone (PubChem CID 53016322) has the molecular formula C12H22N2O3S and a molecular weight of 274.39 g/mol. Its IUPAC name is cyclopropyl-(4-propan-2-ylsulfonyl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Namecyclopropyl-(4-propan-2-ylsulfonyl-1,4-diazepan-1-yl)methanone
PubChem CID53016322
Molecular FormulaC12H22N2O3S
Molecular Weight274.39 g/mol
Exact Mass274.14
IUPAC Namecyclopropyl-(4-propan-2-ylsulfonyl-1,4-diazepan-1-yl)methanone
SMILESCC(C)S(=O)(=O)N1CCCN(C(=O)C2CC2)CC1
InChIInChI=1S/C12H22N2O3S/c1-10(2)18(16,17)14-7-3-6-13(8-9-14)12(15)11-4-5-11/h10-11H,3-9H2,1-2H3
InChIKeyJYTUFOWFJAWJFZ-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 cyclopropyl-(4-propan-2-ylsulfonyl-1,4-diazepan-1-yl)methanone?
The IUPAC name of cyclopropyl-(4-propan-2-ylsulfonyl-1,4-diazepan-1-yl)methanone (CID 53016322) is cyclopropyl-(4-propan-2-ylsulfonyl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for cyclopropyl-(4-propan-2-ylsulfonyl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for cyclopropyl-(4-propan-2-ylsulfonyl-1,4-diazepan-1-yl)methanone is CC(C)S(=O)(=O)N1CCCN(C(=O)C2CC2)CC1.
What is the InChIKey of cyclopropyl-(4-propan-2-ylsulfonyl-1,4-diazepan-1-yl)methanone?
The InChIKey is JYTUFOWFJAWJFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3S/c1-10(2)18(16,17)14-7-3-6-13(8-9-14)12(15)11-4-5-11/h10-11H,3-9H2,1-2H3.
What are the key properties of cyclopropyl-(4-propan-2-ylsulfonyl-1,4-diazepan-1-yl)methanone?
cyclopropyl-(4-propan-2-ylsulfonyl-1,4-diazepan-1-yl)methanone 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 cyclopropyl-(4-propan-2-ylsulfonyl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 53016322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).