N-[1-(aminomethyl)-4-ethylcyclohexyl]-2-ethoxyethanesulfonamide

C13H28N2O3S — CID 63245938

IUPACN-[1-(aminomethyl)-4-ethylcyclohexyl]-2-ethoxyethanesulfonamide
SMILESCCOCCS(=O)(=O)NC1(CN)CCC(CC)CC1
InChIInChI=1S/C13H28N2O3S/c1-3-12-5-7-13(11-14,8-6-12)15-19(16,17)10-9-18-4-2/h12,15H,3-11,14H2,1-2H3
InChIKeyDITDUBLEEDUCDO-UHFFFAOYSA-N
MW292.44 g/mol
LogP1.24
Rot. Bonds8

About N-[1-(aminomethyl)-4-ethylcyclohexyl]-2-ethoxyethanesulfonamide

N-[1-(aminomethyl)-4-ethylcyclohexyl]-2-ethoxyethanesulfonamide (PubChem CID 63245938) has the molecular formula C13H28N2O3S and a molecular weight of 292.44 g/mol. Its IUPAC name is N-[1-(aminomethyl)-4-ethylcyclohexyl]-2-ethoxyethanesulfonamide.

Molecular Properties

Compound NameN-[1-(aminomethyl)-4-ethylcyclohexyl]-2-ethoxyethanesulfonamide
PubChem CID63245938
Molecular FormulaC13H28N2O3S
Molecular Weight292.44 g/mol
Exact Mass292.18
IUPAC NameN-[1-(aminomethyl)-4-ethylcyclohexyl]-2-ethoxyethanesulfonamide
SMILESCCOCCS(=O)(=O)NC1(CN)CCC(CC)CC1
InChIInChI=1S/C13H28N2O3S/c1-3-12-5-7-13(11-14,8-6-12)15-19(16,17)10-9-18-4-2/h12,15H,3-11,14H2,1-2H3
InChIKeyDITDUBLEEDUCDO-UHFFFAOYSA-N
XLogP1.24
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.44
LogP ≤ 51.24
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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Frequently Asked Questions

What is the IUPAC name of N-[1-(aminomethyl)-4-ethylcyclohexyl]-2-ethoxyethanesulfonamide?
The IUPAC name of N-[1-(aminomethyl)-4-ethylcyclohexyl]-2-ethoxyethanesulfonamide (CID 63245938) is N-[1-(aminomethyl)-4-ethylcyclohexyl]-2-ethoxyethanesulfonamide.
What is the SMILES notation for N-[1-(aminomethyl)-4-ethylcyclohexyl]-2-ethoxyethanesulfonamide?
The canonical SMILES for N-[1-(aminomethyl)-4-ethylcyclohexyl]-2-ethoxyethanesulfonamide is CCOCCS(=O)(=O)NC1(CN)CCC(CC)CC1.
What is the InChIKey of N-[1-(aminomethyl)-4-ethylcyclohexyl]-2-ethoxyethanesulfonamide?
The InChIKey is DITDUBLEEDUCDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2O3S/c1-3-12-5-7-13(11-14,8-6-12)15-19(16,17)10-9-18-4-2/h12,15H,3-11,14H2,1-2H3.
What are the key properties of N-[1-(aminomethyl)-4-ethylcyclohexyl]-2-ethoxyethanesulfonamide?
N-[1-(aminomethyl)-4-ethylcyclohexyl]-2-ethoxyethanesulfonamide has a molecular weight of 292.44 g/mol, XLogP of 1.24, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(aminomethyl)-4-ethylcyclohexyl]-2-ethoxyethanesulfonamide is sourced from PubChem (CID 63245938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).