N-(1-cyanocycloheptyl)-2-ethoxyethanesulfonamide

C12H22N2O3S — CID 63246018

IUPACN-(1-cyanocycloheptyl)-2-ethoxyethanesulfonamide
SMILESCCOCCS(=O)(=O)NC1(C#N)CCCCCC1
InChIInChI=1S/C12H22N2O3S/c1-2-17-9-10-18(15,16)14-12(11-13)7-5-3-4-6-8-12/h14H,2-10H2,1H3
InChIKeyBPXSOBFDCJONEC-UHFFFAOYSA-N
MW274.39 g/mol
LogP1.56
Rot. Bonds6

About N-(1-cyanocycloheptyl)-2-ethoxyethanesulfonamide

N-(1-cyanocycloheptyl)-2-ethoxyethanesulfonamide (PubChem CID 63246018) has the molecular formula C12H22N2O3S and a molecular weight of 274.39 g/mol. Its IUPAC name is N-(1-cyanocycloheptyl)-2-ethoxyethanesulfonamide.

Molecular Properties

Compound NameN-(1-cyanocycloheptyl)-2-ethoxyethanesulfonamide
PubChem CID63246018
Molecular FormulaC12H22N2O3S
Molecular Weight274.39 g/mol
Exact Mass274.14
IUPAC NameN-(1-cyanocycloheptyl)-2-ethoxyethanesulfonamide
SMILESCCOCCS(=O)(=O)NC1(C#N)CCCCCC1
InChIInChI=1S/C12H22N2O3S/c1-2-17-9-10-18(15,16)14-12(11-13)7-5-3-4-6-8-12/h14H,2-10H2,1H3
InChIKeyBPXSOBFDCJONEC-UHFFFAOYSA-N
XLogP1.56
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(1-cyanocycloheptyl)-2-ethoxyethanesulfonamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanocycloheptyl)-2-ethoxyethanesulfonamide?
The IUPAC name of N-(1-cyanocycloheptyl)-2-ethoxyethanesulfonamide (CID 63246018) is N-(1-cyanocycloheptyl)-2-ethoxyethanesulfonamide.
What is the SMILES notation for N-(1-cyanocycloheptyl)-2-ethoxyethanesulfonamide?
The canonical SMILES for N-(1-cyanocycloheptyl)-2-ethoxyethanesulfonamide is CCOCCS(=O)(=O)NC1(C#N)CCCCCC1.
What is the InChIKey of N-(1-cyanocycloheptyl)-2-ethoxyethanesulfonamide?
The InChIKey is BPXSOBFDCJONEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3S/c1-2-17-9-10-18(15,16)14-12(11-13)7-5-3-4-6-8-12/h14H,2-10H2,1H3.
What are the key properties of N-(1-cyanocycloheptyl)-2-ethoxyethanesulfonamide?
N-(1-cyanocycloheptyl)-2-ethoxyethanesulfonamide has a molecular weight of 274.39 g/mol, XLogP of 1.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanocycloheptyl)-2-ethoxyethanesulfonamide is sourced from PubChem (CID 63246018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).