N'-[2-(cyclobutylmethylsulfonyl)ethyl]azepane-1-carboximidamide

C14H27N3O2S — CID 75501366

IUPACN'-[2-(cyclobutylmethylsulfonyl)ethyl]azepane-1-carboximidamide
SMILESN/C(=N\CCS(=O)(=O)CC1CCC1)N1CCCCCC1
InChIInChI=1S/C14H27N3O2S/c15-14(17-9-3-1-2-4-10-17)16-8-11-20(18,19)12-13-6-5-7-13/h13H,1-12H2,(H2,15,16)
InChIKeyZMDVHNLRHQBWNR-UHFFFAOYSA-N
MW301.46 g/mol
LogP1.39
Rot. Bonds5

About N'-[2-(cyclobutylmethylsulfonyl)ethyl]azepane-1-carboximidamide

N'-[2-(cyclobutylmethylsulfonyl)ethyl]azepane-1-carboximidamide (PubChem CID 75501366) has the molecular formula C14H27N3O2S and a molecular weight of 301.46 g/mol. Its IUPAC name is N'-[2-(cyclobutylmethylsulfonyl)ethyl]azepane-1-carboximidamide.

Molecular Properties

Compound NameN'-[2-(cyclobutylmethylsulfonyl)ethyl]azepane-1-carboximidamide
PubChem CID75501366
Molecular FormulaC14H27N3O2S
Molecular Weight301.46 g/mol
Exact Mass301.18
IUPAC NameN'-[2-(cyclobutylmethylsulfonyl)ethyl]azepane-1-carboximidamide
SMILESN/C(=N\CCS(=O)(=O)CC1CCC1)N1CCCCCC1
InChIInChI=1S/C14H27N3O2S/c15-14(17-9-3-1-2-4-10-17)16-8-11-20(18,19)12-13-6-5-7-13/h13H,1-12H2,(H2,15,16)
InChIKeyZMDVHNLRHQBWNR-UHFFFAOYSA-N
XLogP1.39
TPSA75.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.46
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[2-(cyclobutylmethylsulfonyl)ethyl]azepane-1-carboximidamide?
The IUPAC name of N'-[2-(cyclobutylmethylsulfonyl)ethyl]azepane-1-carboximidamide (CID 75501366) is N'-[2-(cyclobutylmethylsulfonyl)ethyl]azepane-1-carboximidamide.
What is the SMILES notation for N'-[2-(cyclobutylmethylsulfonyl)ethyl]azepane-1-carboximidamide?
The canonical SMILES for N'-[2-(cyclobutylmethylsulfonyl)ethyl]azepane-1-carboximidamide is N/C(=N\CCS(=O)(=O)CC1CCC1)N1CCCCCC1.
What is the InChIKey of N'-[2-(cyclobutylmethylsulfonyl)ethyl]azepane-1-carboximidamide?
The InChIKey is ZMDVHNLRHQBWNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O2S/c15-14(17-9-3-1-2-4-10-17)16-8-11-20(18,19)12-13-6-5-7-13/h13H,1-12H2,(H2,15,16).
What are the key properties of N'-[2-(cyclobutylmethylsulfonyl)ethyl]azepane-1-carboximidamide?
N'-[2-(cyclobutylmethylsulfonyl)ethyl]azepane-1-carboximidamide has a molecular weight of 301.46 g/mol, XLogP of 1.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(cyclobutylmethylsulfonyl)ethyl]azepane-1-carboximidamide is sourced from PubChem (CID 75501366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).