2-methyl-1-(4-methylsulfonyl-1,4-diazepan-1-yl)propan-1-one

C10H20N2O3S — CID 53016335

IUPAC2-methyl-1-(4-methylsulfonyl-1,4-diazepan-1-yl)propan-1-one
SMILESCC(C)C(=O)N1CCCN(S(C)(=O)=O)CC1
InChIInChI=1S/C10H20N2O3S/c1-9(2)10(13)11-5-4-6-12(8-7-11)16(3,14)15/h9H,4-8H2,1-3H3
InChIKeyXKFPVMPQTYEDDE-UHFFFAOYSA-N
MW248.35 g/mol
LogP0.14
Rot. Bonds2

About 2-methyl-1-(4-methylsulfonyl-1,4-diazepan-1-yl)propan-1-one

2-methyl-1-(4-methylsulfonyl-1,4-diazepan-1-yl)propan-1-one (PubChem CID 53016335) has the molecular formula C10H20N2O3S and a molecular weight of 248.35 g/mol. Its IUPAC name is 2-methyl-1-(4-methylsulfonyl-1,4-diazepan-1-yl)propan-1-one.

Molecular Properties

Compound Name2-methyl-1-(4-methylsulfonyl-1,4-diazepan-1-yl)propan-1-one
PubChem CID53016335
Molecular FormulaC10H20N2O3S
Molecular Weight248.35 g/mol
Exact Mass248.12
IUPAC Name2-methyl-1-(4-methylsulfonyl-1,4-diazepan-1-yl)propan-1-one
SMILESCC(C)C(=O)N1CCCN(S(C)(=O)=O)CC1
InChIInChI=1S/C10H20N2O3S/c1-9(2)10(13)11-5-4-6-12(8-7-11)16(3,14)15/h9H,4-8H2,1-3H3
InChIKeyXKFPVMPQTYEDDE-UHFFFAOYSA-N
XLogP0.14
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 50.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(4-methylsulfonyl-1,4-diazepan-1-yl)propan-1-one?
The IUPAC name of 2-methyl-1-(4-methylsulfonyl-1,4-diazepan-1-yl)propan-1-one (CID 53016335) is 2-methyl-1-(4-methylsulfonyl-1,4-diazepan-1-yl)propan-1-one.
What is the SMILES notation for 2-methyl-1-(4-methylsulfonyl-1,4-diazepan-1-yl)propan-1-one?
The canonical SMILES for 2-methyl-1-(4-methylsulfonyl-1,4-diazepan-1-yl)propan-1-one is CC(C)C(=O)N1CCCN(S(C)(=O)=O)CC1.
What is the InChIKey of 2-methyl-1-(4-methylsulfonyl-1,4-diazepan-1-yl)propan-1-one?
The InChIKey is XKFPVMPQTYEDDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O3S/c1-9(2)10(13)11-5-4-6-12(8-7-11)16(3,14)15/h9H,4-8H2,1-3H3.
What are the key properties of 2-methyl-1-(4-methylsulfonyl-1,4-diazepan-1-yl)propan-1-one?
2-methyl-1-(4-methylsulfonyl-1,4-diazepan-1-yl)propan-1-one has a molecular weight of 248.35 g/mol, XLogP of 0.14, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(4-methylsulfonyl-1,4-diazepan-1-yl)propan-1-one is sourced from PubChem (CID 53016335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).