4-(2-amino-4-methylsulfonylbutanoyl)-1-methyl-1,4-diazepan-2-one

C11H21N3O4S — CID 102888795

IUPAC4-(2-amino-4-methylsulfonylbutanoyl)-1-methyl-1,4-diazepan-2-one
SMILESCN1CCCN(C(=O)C(N)CCS(C)(=O)=O)CC1=O
InChIInChI=1S/C11H21N3O4S/c1-13-5-3-6-14(8-10(13)15)11(16)9(12)4-7-19(2,17)18/h9H,3-8,12H2,1-2H3
InChIKeyVOFILTPZDLXRGR-UHFFFAOYSA-N
MW291.37 g/mol
LogP-1.56
Rot. Bonds4

About 4-(2-amino-4-methylsulfonylbutanoyl)-1-methyl-1,4-diazepan-2-one

4-(2-amino-4-methylsulfonylbutanoyl)-1-methyl-1,4-diazepan-2-one (PubChem CID 102888795) has the molecular formula C11H21N3O4S and a molecular weight of 291.37 g/mol. Its IUPAC name is 4-(2-amino-4-methylsulfonylbutanoyl)-1-methyl-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-(2-amino-4-methylsulfonylbutanoyl)-1-methyl-1,4-diazepan-2-one
PubChem CID102888795
Molecular FormulaC11H21N3O4S
Molecular Weight291.37 g/mol
Exact Mass291.13
IUPAC Name4-(2-amino-4-methylsulfonylbutanoyl)-1-methyl-1,4-diazepan-2-one
SMILESCN1CCCN(C(=O)C(N)CCS(C)(=O)=O)CC1=O
InChIInChI=1S/C11H21N3O4S/c1-13-5-3-6-14(8-10(13)15)11(16)9(12)4-7-19(2,17)18/h9H,3-8,12H2,1-2H3
InChIKeyVOFILTPZDLXRGR-UHFFFAOYSA-N
XLogP-1.56
TPSA100.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 5-1.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(2-amino-4-phenylbutanoyl)-1-methyl-1,4-diazepan-2-one
CID 102888793
4-(2-aminopentanoyl)-1-methylpiperazin-2-one
CID 64681612
4-(6-amino-2-methylheptanoyl)-1-methyl-1,4-diazepan-2-one
CID 102888932
4-(2-amino-3-phenylpropanoyl)-1-methyl-1,4-diazepan-2-one
CID 102888989
2-amino-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-4-methylsulfonylbutan-1-one
CID 107218220
4-(2-amino-2-phenylacetyl)-1-methyl-1,4-diazepan-2-one
CID 102888815
2-amino-4-methylsulfonyl-1-thiomorpholin-4-ylbutan-1-one
CID 43210676
2-amino-4-methylsulfonyl-1-(3,4,5-trimethylpiperazin-1-yl)butan-1-one
CID 114536852
4-(2-amino-3-methoxypropanoyl)-1-methylpiperazin-2-one
CID 81102582
2-amino-1-(4-methylpiperidin-1-yl)-4-methylsulfonylbutan-1-one
CID 24709913
ethyl 4-methyl-3-oxo-1,4-diazepane-1-carboxylate
CID 102892971
2-amino-1-(4-cyclopentylpiperazin-1-yl)-4-methylsulfonylbutan-1-one
CID 62369792

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-4-methylsulfonylbutanoyl)-1-methyl-1,4-diazepan-2-one?
The IUPAC name of 4-(2-amino-4-methylsulfonylbutanoyl)-1-methyl-1,4-diazepan-2-one (CID 102888795) is 4-(2-amino-4-methylsulfonylbutanoyl)-1-methyl-1,4-diazepan-2-one.
What is the SMILES notation for 4-(2-amino-4-methylsulfonylbutanoyl)-1-methyl-1,4-diazepan-2-one?
The canonical SMILES for 4-(2-amino-4-methylsulfonylbutanoyl)-1-methyl-1,4-diazepan-2-one is CN1CCCN(C(=O)C(N)CCS(C)(=O)=O)CC1=O.
What is the InChIKey of 4-(2-amino-4-methylsulfonylbutanoyl)-1-methyl-1,4-diazepan-2-one?
The InChIKey is VOFILTPZDLXRGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O4S/c1-13-5-3-6-14(8-10(13)15)11(16)9(12)4-7-19(2,17)18/h9H,3-8,12H2,1-2H3.
What are the key properties of 4-(2-amino-4-methylsulfonylbutanoyl)-1-methyl-1,4-diazepan-2-one?
4-(2-amino-4-methylsulfonylbutanoyl)-1-methyl-1,4-diazepan-2-one has a molecular weight of 291.37 g/mol, XLogP of -1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-4-methylsulfonylbutanoyl)-1-methyl-1,4-diazepan-2-one is sourced from PubChem (CID 102888795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).