1-(4-propylsulfonyl-1,4-diazepan-1-yl)propan-1-one

C11H22N2O3S — CID 46228188

IUPAC1-(4-propylsulfonyl-1,4-diazepan-1-yl)propan-1-one
SMILESCCCS(=O)(=O)N1CCCN(C(=O)CC)CC1
InChIInChI=1S/C11H22N2O3S/c1-3-10-17(15,16)13-7-5-6-12(8-9-13)11(14)4-2/h3-10H2,1-2H3
InChIKeyWLNMYULPFLHQMW-UHFFFAOYSA-N
MW262.37 g/mol
LogP0.67
Rot. Bonds4

About 1-(4-propylsulfonyl-1,4-diazepan-1-yl)propan-1-one

1-(4-propylsulfonyl-1,4-diazepan-1-yl)propan-1-one (PubChem CID 46228188) has the molecular formula C11H22N2O3S and a molecular weight of 262.37 g/mol. Its IUPAC name is 1-(4-propylsulfonyl-1,4-diazepan-1-yl)propan-1-one.

Molecular Properties

Compound Name1-(4-propylsulfonyl-1,4-diazepan-1-yl)propan-1-one
PubChem CID46228188
Molecular FormulaC11H22N2O3S
Molecular Weight262.37 g/mol
Exact Mass262.14
IUPAC Name1-(4-propylsulfonyl-1,4-diazepan-1-yl)propan-1-one
SMILESCCCS(=O)(=O)N1CCCN(C(=O)CC)CC1
InChIInChI=1S/C11H22N2O3S/c1-3-10-17(15,16)13-7-5-6-12(8-9-13)11(14)4-2/h3-10H2,1-2H3
InChIKeyWLNMYULPFLHQMW-UHFFFAOYSA-N
XLogP0.67
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.37
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-propylsulfonyl-1,4-diazepan-1-yl)propan-1-one?
The IUPAC name of 1-(4-propylsulfonyl-1,4-diazepan-1-yl)propan-1-one (CID 46228188) is 1-(4-propylsulfonyl-1,4-diazepan-1-yl)propan-1-one.
What is the SMILES notation for 1-(4-propylsulfonyl-1,4-diazepan-1-yl)propan-1-one?
The canonical SMILES for 1-(4-propylsulfonyl-1,4-diazepan-1-yl)propan-1-one is CCCS(=O)(=O)N1CCCN(C(=O)CC)CC1.
What is the InChIKey of 1-(4-propylsulfonyl-1,4-diazepan-1-yl)propan-1-one?
The InChIKey is WLNMYULPFLHQMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O3S/c1-3-10-17(15,16)13-7-5-6-12(8-9-13)11(14)4-2/h3-10H2,1-2H3.
What are the key properties of 1-(4-propylsulfonyl-1,4-diazepan-1-yl)propan-1-one?
1-(4-propylsulfonyl-1,4-diazepan-1-yl)propan-1-one has a molecular weight of 262.37 g/mol, XLogP of 0.67, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-propylsulfonyl-1,4-diazepan-1-yl)propan-1-one is sourced from PubChem (CID 46228188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).