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

C8H16ClN3O3S — CID 63666188

IUPAC2-[4-(chloromethylsulfonyl)-1,4-diazepan-1-yl]acetamide
SMILESNC(=O)CN1CCCN(S(=O)(=O)CCl)CC1
InChIInChI=1S/C8H16ClN3O3S/c9-7-16(14,15)12-3-1-2-11(4-5-12)6-8(10)13/h1-7H2,(H2,10,13)
InChIKeyVYQWPCLIEUROEC-UHFFFAOYSA-N
MW269.75 g/mol
LogP-0.99
Rot. Bonds4

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

2-[4-(chloromethylsulfonyl)-1,4-diazepan-1-yl]acetamide (PubChem CID 63666188) has the molecular formula C8H16ClN3O3S and a molecular weight of 269.75 g/mol. Its IUPAC name is 2-[4-(chloromethylsulfonyl)-1,4-diazepan-1-yl]acetamide.

Molecular Properties

Compound Name2-[4-(chloromethylsulfonyl)-1,4-diazepan-1-yl]acetamide
PubChem CID63666188
Molecular FormulaC8H16ClN3O3S
Molecular Weight269.75 g/mol
Exact Mass269.06
IUPAC Name2-[4-(chloromethylsulfonyl)-1,4-diazepan-1-yl]acetamide
SMILESNC(=O)CN1CCCN(S(=O)(=O)CCl)CC1
InChIInChI=1S/C8H16ClN3O3S/c9-7-16(14,15)12-3-1-2-11(4-5-12)6-8(10)13/h1-7H2,(H2,10,13)
InChIKeyVYQWPCLIEUROEC-UHFFFAOYSA-N
XLogP-0.99
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.75
LogP ≤ 5-0.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[4-(chloromethylsulfonyl)-1,4-diazepan-1-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-(chloromethylsulfonyl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide
CID 55246213
2-(azetidin-1-yl)acetamide
CID 18923030
2-[4-(diethylsulfamoyl)piperazin-1-yl]acetamide
CID 47017445
λ2-plumbane;2-[4,7,10-tris(2-amino-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetamide
CID 163474801
2-[4-(1H-pyrazol-5-ylsulfonyl)-1,4-diazepan-1-yl]acetamide
CID 102692272
1-(chloromethylsulfonyl)-4-methyl-1,4-diazepane
CID 63664100
2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]acetamide
CID 63309616
2-[4-(2-aminoethyl)-1,4-diazepan-1-yl]acetamide
CID 43252657
2-[4-(4-aminothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]acetamide
CID 61298632
2-[4-(3-chloro-2-methylpropanoyl)-1,4-diazepan-1-yl]acetamide
CID 55111046
2-[4-(2-methylsulfonylethylsulfonyl)-1,4-diazepan-1-yl]acetic acid
CID 63245046
2-[4-(3-chloro-2,2-dimethylpropanoyl)-1,4-diazepan-1-yl]acetamide
CID 63665273

Frequently Asked Questions

What is the IUPAC name of 2-[4-(chloromethylsulfonyl)-1,4-diazepan-1-yl]acetamide?
The IUPAC name of 2-[4-(chloromethylsulfonyl)-1,4-diazepan-1-yl]acetamide (CID 63666188) is 2-[4-(chloromethylsulfonyl)-1,4-diazepan-1-yl]acetamide.
What is the SMILES notation for 2-[4-(chloromethylsulfonyl)-1,4-diazepan-1-yl]acetamide?
The canonical SMILES for 2-[4-(chloromethylsulfonyl)-1,4-diazepan-1-yl]acetamide is NC(=O)CN1CCCN(S(=O)(=O)CCl)CC1.
What is the InChIKey of 2-[4-(chloromethylsulfonyl)-1,4-diazepan-1-yl]acetamide?
The InChIKey is VYQWPCLIEUROEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16ClN3O3S/c9-7-16(14,15)12-3-1-2-11(4-5-12)6-8(10)13/h1-7H2,(H2,10,13).
What are the key properties of 2-[4-(chloromethylsulfonyl)-1,4-diazepan-1-yl]acetamide?
2-[4-(chloromethylsulfonyl)-1,4-diazepan-1-yl]acetamide has a molecular weight of 269.75 g/mol, XLogP of -0.99, 4 rotatable bonds, 1 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]acetamide is sourced from PubChem (CID 63666188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).