N-[(1-aminocycloheptyl)methyl]-2-ethoxyethanesulfonamide

C12H26N2O3S — CID 63246302

IUPACN-[(1-aminocycloheptyl)methyl]-2-ethoxyethanesulfonamide
SMILESCCOCCS(=O)(=O)NCC1(N)CCCCCC1
InChIInChI=1S/C12H26N2O3S/c1-2-17-9-10-18(15,16)14-11-12(13)7-5-3-4-6-8-12/h14H,2-11,13H2,1H3
InChIKeyGPQCWDOPHQIYAB-UHFFFAOYSA-N
MW278.42 g/mol
LogP0.99
Rot. Bonds7

About N-[(1-aminocycloheptyl)methyl]-2-ethoxyethanesulfonamide

N-[(1-aminocycloheptyl)methyl]-2-ethoxyethanesulfonamide (PubChem CID 63246302) has the molecular formula C12H26N2O3S and a molecular weight of 278.42 g/mol. Its IUPAC name is N-[(1-aminocycloheptyl)methyl]-2-ethoxyethanesulfonamide.

Molecular Properties

Compound NameN-[(1-aminocycloheptyl)methyl]-2-ethoxyethanesulfonamide
PubChem CID63246302
Molecular FormulaC12H26N2O3S
Molecular Weight278.42 g/mol
Exact Mass278.17
IUPAC NameN-[(1-aminocycloheptyl)methyl]-2-ethoxyethanesulfonamide
SMILESCCOCCS(=O)(=O)NCC1(N)CCCCCC1
InChIInChI=1S/C12H26N2O3S/c1-2-17-9-10-18(15,16)14-11-12(13)7-5-3-4-6-8-12/h14H,2-11,13H2,1H3
InChIKeyGPQCWDOPHQIYAB-UHFFFAOYSA-N
XLogP0.99
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(aminomethyl)cyclopentyl]-2-propan-2-yloxyethanesulfonamide
CID 79594262
N-[(1-aminocyclohexyl)methyl]-2-propan-2-yloxyethanesulfonamide
CID 79594656
N-[1-(aminomethyl)cycloheptyl]ethanesulfonamide
CID 28940676
N-[1-(aminomethyl)cycloheptyl]butane-1-sulfonamide
CID 28940678
N-[1-(aminomethyl)cycloheptyl]propane-1-sulfonamide
CID 28940680
N-[(1-aminocycloheptyl)methyl]propane-1-sulfonamide
CID 43598334
N-[(1-aminocycloheptyl)methyl]butane-1-sulfonamide
CID 43598336
N-[(1-aminocycloheptyl)methyl]ethanesulfonamide
CID 43598337
N-(2-amino-1-cyclohexylethyl)-2-methoxyethanesulfonamide
CID 55009587
N-[1-(aminomethyl)cyclooctyl]-2-methoxyethanesulfonamide
CID 55009780
N-[1-(aminomethyl)cycloheptyl]-2-methoxyethanesulfonamide
CID 55009781
N-[1-(aminomethyl)-4-ethylcyclohexyl]-2-methoxyethanesulfonamide
CID 55009829

Frequently Asked Questions

What is the IUPAC name of N-[(1-aminocycloheptyl)methyl]-2-ethoxyethanesulfonamide?
The IUPAC name of N-[(1-aminocycloheptyl)methyl]-2-ethoxyethanesulfonamide (CID 63246302) is N-[(1-aminocycloheptyl)methyl]-2-ethoxyethanesulfonamide.
What is the SMILES notation for N-[(1-aminocycloheptyl)methyl]-2-ethoxyethanesulfonamide?
The canonical SMILES for N-[(1-aminocycloheptyl)methyl]-2-ethoxyethanesulfonamide is CCOCCS(=O)(=O)NCC1(N)CCCCCC1.
What is the InChIKey of N-[(1-aminocycloheptyl)methyl]-2-ethoxyethanesulfonamide?
The InChIKey is GPQCWDOPHQIYAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N2O3S/c1-2-17-9-10-18(15,16)14-11-12(13)7-5-3-4-6-8-12/h14H,2-11,13H2,1H3.
What are the key properties of N-[(1-aminocycloheptyl)methyl]-2-ethoxyethanesulfonamide?
N-[(1-aminocycloheptyl)methyl]-2-ethoxyethanesulfonamide has a molecular weight of 278.42 g/mol, XLogP of 0.99, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-aminocycloheptyl)methyl]-2-ethoxyethanesulfonamide is sourced from PubChem (CID 63246302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).