3-chloro-N-hexyl-N-(2-hydroxyethyl)-2-methylpropane-1-sulfonamide

C12H26ClNO3S — CID 79585302

IUPAC3-chloro-N-hexyl-N-(2-hydroxyethyl)-2-methylpropane-1-sulfonamide
SMILESCCCCCCN(CCO)S(=O)(=O)CC(C)CCl
InChIInChI=1S/C12H26ClNO3S/c1-3-4-5-6-7-14(8-9-15)18(16,17)11-12(2)10-13/h12,15H,3-11H2,1-2H3
InChIKeyCGOKVWKYZLWMLB-UHFFFAOYSA-N
MW299.86 g/mol
LogP2.07
Rot. Bonds11

About 3-chloro-N-hexyl-N-(2-hydroxyethyl)-2-methylpropane-1-sulfonamide

3-chloro-N-hexyl-N-(2-hydroxyethyl)-2-methylpropane-1-sulfonamide (PubChem CID 79585302) has the molecular formula C12H26ClNO3S and a molecular weight of 299.86 g/mol. Its IUPAC name is 3-chloro-N-hexyl-N-(2-hydroxyethyl)-2-methylpropane-1-sulfonamide.

Molecular Properties

Compound Name3-chloro-N-hexyl-N-(2-hydroxyethyl)-2-methylpropane-1-sulfonamide
PubChem CID79585302
Molecular FormulaC12H26ClNO3S
Molecular Weight299.86 g/mol
Exact Mass299.13
IUPAC Name3-chloro-N-hexyl-N-(2-hydroxyethyl)-2-methylpropane-1-sulfonamide
SMILESCCCCCCN(CCO)S(=O)(=O)CC(C)CCl
InChIInChI=1S/C12H26ClNO3S/c1-3-4-5-6-7-14(8-9-15)18(16,17)11-12(2)10-13/h12,15H,3-11H2,1-2H3
InChIKeyCGOKVWKYZLWMLB-UHFFFAOYSA-N
XLogP2.07
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.86
LogP ≤ 52.07
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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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-hexyl-N-(2-hydroxyethyl)-2-methylpropane-1-sulfonamide?
The IUPAC name of 3-chloro-N-hexyl-N-(2-hydroxyethyl)-2-methylpropane-1-sulfonamide (CID 79585302) is 3-chloro-N-hexyl-N-(2-hydroxyethyl)-2-methylpropane-1-sulfonamide.
What is the SMILES notation for 3-chloro-N-hexyl-N-(2-hydroxyethyl)-2-methylpropane-1-sulfonamide?
The canonical SMILES for 3-chloro-N-hexyl-N-(2-hydroxyethyl)-2-methylpropane-1-sulfonamide is CCCCCCN(CCO)S(=O)(=O)CC(C)CCl.
What is the InChIKey of 3-chloro-N-hexyl-N-(2-hydroxyethyl)-2-methylpropane-1-sulfonamide?
The InChIKey is CGOKVWKYZLWMLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26ClNO3S/c1-3-4-5-6-7-14(8-9-15)18(16,17)11-12(2)10-13/h12,15H,3-11H2,1-2H3.
What are the key properties of 3-chloro-N-hexyl-N-(2-hydroxyethyl)-2-methylpropane-1-sulfonamide?
3-chloro-N-hexyl-N-(2-hydroxyethyl)-2-methylpropane-1-sulfonamide has a molecular weight of 299.86 g/mol, XLogP of 2.07, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-hexyl-N-(2-hydroxyethyl)-2-methylpropane-1-sulfonamide is sourced from PubChem (CID 79585302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).