N-[1-(chloromethyl)-4-methylcyclohexyl]-3-methoxypropane-1-sulfonamide

C12H24ClNO3S — CID 65032978

IUPACN-[1-(chloromethyl)-4-methylcyclohexyl]-3-methoxypropane-1-sulfonamide
SMILESCOCCCS(=O)(=O)NC1(CCl)CCC(C)CC1
InChIInChI=1S/C12H24ClNO3S/c1-11-4-6-12(10-13,7-5-11)14-18(15,16)9-3-8-17-2/h11,14H,3-10H2,1-2H3
InChIKeyUYZVLXJDPVZTPW-UHFFFAOYSA-N
MW297.85 g/mol
LogP2.13
Rot. Bonds7

About N-[1-(chloromethyl)-4-methylcyclohexyl]-3-methoxypropane-1-sulfonamide

N-[1-(chloromethyl)-4-methylcyclohexyl]-3-methoxypropane-1-sulfonamide (PubChem CID 65032978) has the molecular formula C12H24ClNO3S and a molecular weight of 297.85 g/mol. Its IUPAC name is N-[1-(chloromethyl)-4-methylcyclohexyl]-3-methoxypropane-1-sulfonamide.

Molecular Properties

Compound NameN-[1-(chloromethyl)-4-methylcyclohexyl]-3-methoxypropane-1-sulfonamide
PubChem CID65032978
Molecular FormulaC12H24ClNO3S
Molecular Weight297.85 g/mol
Exact Mass297.12
IUPAC NameN-[1-(chloromethyl)-4-methylcyclohexyl]-3-methoxypropane-1-sulfonamide
SMILESCOCCCS(=O)(=O)NC1(CCl)CCC(C)CC1
InChIInChI=1S/C12H24ClNO3S/c1-11-4-6-12(10-13,7-5-11)14-18(15,16)9-3-8-17-2/h11,14H,3-10H2,1-2H3
InChIKeyUYZVLXJDPVZTPW-UHFFFAOYSA-N
XLogP2.13
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
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-(hydroxymethyl)-4-methylcyclohexyl]-3-methoxypropane-1-sulfonamide
CID 63290378
N-[1-(aminomethyl)-4-methylcyclohexyl]-3-methoxypropane-1-sulfonamide
CID 63290240
N-[1-(chloromethyl)-4-methylcyclohexyl]-2-methylpropane-1-sulfonamide
CID 65032524
N-[1-(aminomethyl)cyclohexyl]-3-methoxypropane-1-sulfonamide
CID 63290111
1-(chloromethyl)-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-4-methylcyclohexan-1-amine
CID 104567212
N-[4-(aminomethyl)oxan-4-yl]-3-methoxypropane-1-sulfonamide
CID 114170087
N-[1-(bromomethyl)-3-methylcyclohexyl]-2-methoxyethanesulfonamide
CID 114293958
N-(3,3-dimethylcyclopentyl)-3-methoxypropane-1-sulfonamide
CID 115881104
N-[1-(hydroxymethyl)-4-methylcyclohexyl]ethanesulfonamide
CID 62526005
1-(chloromethyl)-N-(3-ethoxypropyl)-4-methylcyclohexan-1-amine
CID 65178436
3,4-dichloro-N-[1-(chloromethyl)-4-methylcyclohexyl]benzenesulfonamide
CID 65032421
3-chloro-N-[(1-hydroxy-4-methylcyclohexyl)methyl]propane-1-sulfonamide
CID 65123213

Frequently Asked Questions

What is the IUPAC name of N-[1-(chloromethyl)-4-methylcyclohexyl]-3-methoxypropane-1-sulfonamide?
The IUPAC name of N-[1-(chloromethyl)-4-methylcyclohexyl]-3-methoxypropane-1-sulfonamide (CID 65032978) is N-[1-(chloromethyl)-4-methylcyclohexyl]-3-methoxypropane-1-sulfonamide.
What is the SMILES notation for N-[1-(chloromethyl)-4-methylcyclohexyl]-3-methoxypropane-1-sulfonamide?
The canonical SMILES for N-[1-(chloromethyl)-4-methylcyclohexyl]-3-methoxypropane-1-sulfonamide is COCCCS(=O)(=O)NC1(CCl)CCC(C)CC1.
What is the InChIKey of N-[1-(chloromethyl)-4-methylcyclohexyl]-3-methoxypropane-1-sulfonamide?
The InChIKey is UYZVLXJDPVZTPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24ClNO3S/c1-11-4-6-12(10-13,7-5-11)14-18(15,16)9-3-8-17-2/h11,14H,3-10H2,1-2H3.
What are the key properties of N-[1-(chloromethyl)-4-methylcyclohexyl]-3-methoxypropane-1-sulfonamide?
N-[1-(chloromethyl)-4-methylcyclohexyl]-3-methoxypropane-1-sulfonamide has a molecular weight of 297.85 g/mol, XLogP of 2.13, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(chloromethyl)-4-methylcyclohexyl]-3-methoxypropane-1-sulfonamide is sourced from PubChem (CID 65032978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).