N-[[1-(chloromethyl)cyclohexyl]methyl]-2-ethoxyethanesulfonamide

C12H24ClNO3S — CID 103970051

IUPACN-[[1-(chloromethyl)cyclohexyl]methyl]-2-ethoxyethanesulfonamide
SMILESCCOCCS(=O)(=O)NCC1(CCl)CCCCC1
InChIInChI=1S/C12H24ClNO3S/c1-2-17-8-9-18(15,16)14-11-12(10-13)6-4-3-5-7-12/h14H,2-11H2,1H3
InChIKeySPSJFKVMMZHDAK-UHFFFAOYSA-N
MW297.85 g/mol
LogP2.13
Rot. Bonds8

About N-[[1-(chloromethyl)cyclohexyl]methyl]-2-ethoxyethanesulfonamide

N-[[1-(chloromethyl)cyclohexyl]methyl]-2-ethoxyethanesulfonamide (PubChem CID 103970051) has the molecular formula C12H24ClNO3S and a molecular weight of 297.85 g/mol. Its IUPAC name is N-[[1-(chloromethyl)cyclohexyl]methyl]-2-ethoxyethanesulfonamide.

Molecular Properties

Compound NameN-[[1-(chloromethyl)cyclohexyl]methyl]-2-ethoxyethanesulfonamide
PubChem CID103970051
Molecular FormulaC12H24ClNO3S
Molecular Weight297.85 g/mol
Exact Mass297.12
IUPAC NameN-[[1-(chloromethyl)cyclohexyl]methyl]-2-ethoxyethanesulfonamide
SMILESCCOCCS(=O)(=O)NCC1(CCl)CCCCC1
InChIInChI=1S/C12H24ClNO3S/c1-2-17-8-9-18(15,16)14-11-12(10-13)6-4-3-5-7-12/h14H,2-11H2,1H3
InChIKeySPSJFKVMMZHDAK-UHFFFAOYSA-N
XLogP2.13
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.85
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[1-(chloromethyl)cyclopropyl]methyl]-2-propan-2-yloxyethanesulfonamide
CID 115456635
N-[[1-(chloromethyl)cyclohexyl]methyl]-3-ethoxypropan-1-amine
CID 103969068
2-ethoxy-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]ethanesulfonamide
CID 120896019
1-(chloromethyl)-1-[(diethylsulfamoylamino)methyl]cyclohexane
CID 103970058
1-(2-ethoxyethylsulfonylamino)cyclohexane-1-carboxylic acid
CID 55174686
2-(2-aminoethoxy)-N-[(1-propylcyclopropyl)methyl]ethanesulfonamide
CID 112751637
N-cyclohexyl-2-ethoxyethanesulfonamide
CID 62732931
N-[[1-(chloromethyl)cyclohexyl]methyl]cyclopropanesulfonamide
CID 103970028
N-[(1-hydroxycycloheptyl)methyl]-3-methoxypropane-1-sulfonamide
CID 65122529
3-chloro-N-[[1-(hydroxymethyl)cyclohexyl]methyl]propane-1-sulfonamide
CID 103968261
N-[[1-(bromomethyl)cyclohexyl]methyl]ethanesulfonamide
CID 103969950
1-(2-ethoxyethylsulfonylamino)cyclooctane-1-carbothioamide
CID 63245658

Frequently Asked Questions

What is the IUPAC name of N-[[1-(chloromethyl)cyclohexyl]methyl]-2-ethoxyethanesulfonamide?
The IUPAC name of N-[[1-(chloromethyl)cyclohexyl]methyl]-2-ethoxyethanesulfonamide (CID 103970051) is N-[[1-(chloromethyl)cyclohexyl]methyl]-2-ethoxyethanesulfonamide.
What is the SMILES notation for N-[[1-(chloromethyl)cyclohexyl]methyl]-2-ethoxyethanesulfonamide?
The canonical SMILES for N-[[1-(chloromethyl)cyclohexyl]methyl]-2-ethoxyethanesulfonamide is CCOCCS(=O)(=O)NCC1(CCl)CCCCC1.
What is the InChIKey of N-[[1-(chloromethyl)cyclohexyl]methyl]-2-ethoxyethanesulfonamide?
The InChIKey is SPSJFKVMMZHDAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24ClNO3S/c1-2-17-8-9-18(15,16)14-11-12(10-13)6-4-3-5-7-12/h14H,2-11H2,1H3.
What are the key properties of N-[[1-(chloromethyl)cyclohexyl]methyl]-2-ethoxyethanesulfonamide?
N-[[1-(chloromethyl)cyclohexyl]methyl]-2-ethoxyethanesulfonamide has a molecular weight of 297.85 g/mol, XLogP of 2.13, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(chloromethyl)cyclohexyl]methyl]-2-ethoxyethanesulfonamide is sourced from PubChem (CID 103970051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).