2-[4-(chloromethylsulfonyl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide

C10H20ClN3O3S — CID 55246213

IUPAC2-[4-(chloromethylsulfonyl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN1CCCN(S(=O)(=O)CCl)CC1
InChIInChI=1S/C10H20ClN3O3S/c1-12(2)10(15)8-13-4-3-5-14(7-6-13)18(16,17)9-11/h3-9H2,1-2H3
InChIKeyDZNGCUADPPYBOE-UHFFFAOYSA-N
MW297.81 g/mol
LogP-0.39
Rot. Bonds4

About 2-[4-(chloromethylsulfonyl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide

2-[4-(chloromethylsulfonyl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide (PubChem CID 55246213) has the molecular formula C10H20ClN3O3S and a molecular weight of 297.81 g/mol. Its IUPAC name is 2-[4-(chloromethylsulfonyl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[4-(chloromethylsulfonyl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide
PubChem CID55246213
Molecular FormulaC10H20ClN3O3S
Molecular Weight297.81 g/mol
Exact Mass297.09
IUPAC Name2-[4-(chloromethylsulfonyl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN1CCCN(S(=O)(=O)CCl)CC1
InChIInChI=1S/C10H20ClN3O3S/c1-12(2)10(15)8-13-4-3-5-14(7-6-13)18(16,17)9-11/h3-9H2,1-2H3
InChIKeyDZNGCUADPPYBOE-UHFFFAOYSA-N
XLogP-0.39
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.81
LogP ≤ 5-0.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-[[4-[2-(dimethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]sulfonyl]propanoic acid
CID 60951472
2-[4-(chloromethylsulfonyl)-1,4-diazepan-1-yl]acetamide
CID 63666188
N,N-dimethyl-2-(4-propan-2-ylsulfonyl-1,4-diazepan-1-yl)acetamide
CID 61355697
2-(azetidin-1-yl)-N,N-dimethylacetamide
CID 69256971
N,N-dimethyl-2-(4-sulfamoylpiperazin-1-yl)acetamide
CID 112683880
2-(4-acetyl-1,4-diazepan-1-yl)-N,N-dimethylacetamide
CID 60699636
N,N-dimethyl-2-[4-(2-piperidin-1-ylethyl)piperazin-1-yl]acetamide;ethane
CID 142367549
1-(chloromethylsulfonyl)-4-methyl-1,4-diazepane
CID 63664100
2-[4-(5-hydroxypentyl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide
CID 110923804
2-[4-(5-chloropentanoyl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide
CID 60948570
2-[4-[(2R)-2-hydroxybutyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide
CID 111487415
2-[4-[[4-(hydroxymethyl)phenyl]methyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide
CID 110008124

Frequently Asked Questions

What is the IUPAC name of 2-[4-(chloromethylsulfonyl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[4-(chloromethylsulfonyl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide (CID 55246213) is 2-[4-(chloromethylsulfonyl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[4-(chloromethylsulfonyl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[4-(chloromethylsulfonyl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide is CN(C)C(=O)CN1CCCN(S(=O)(=O)CCl)CC1.
What is the InChIKey of 2-[4-(chloromethylsulfonyl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide?
The InChIKey is DZNGCUADPPYBOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20ClN3O3S/c1-12(2)10(15)8-13-4-3-5-14(7-6-13)18(16,17)9-11/h3-9H2,1-2H3.
What are the key properties of 2-[4-(chloromethylsulfonyl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide?
2-[4-(chloromethylsulfonyl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide has a molecular weight of 297.81 g/mol, XLogP of -0.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(chloromethylsulfonyl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 55246213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).