2-chloro-N-heptyl-N-(3-hydroxypropyl)ethanesulfonamide

C12H26ClNO3S — CID 107651206

IUPAC2-chloro-N-heptyl-N-(3-hydroxypropyl)ethanesulfonamide
SMILESCCCCCCCN(CCCO)S(=O)(=O)CCCl
InChIInChI=1S/C12H26ClNO3S/c1-2-3-4-5-6-9-14(10-7-11-15)18(16,17)12-8-13/h15H,2-12H2,1H3
InChIKeyQQFUNQTXGAFPFA-UHFFFAOYSA-N
MW299.86 g/mol
LogP2.21
Rot. Bonds12

About 2-chloro-N-heptyl-N-(3-hydroxypropyl)ethanesulfonamide

2-chloro-N-heptyl-N-(3-hydroxypropyl)ethanesulfonamide (PubChem CID 107651206) has the molecular formula C12H26ClNO3S and a molecular weight of 299.86 g/mol. Its IUPAC name is 2-chloro-N-heptyl-N-(3-hydroxypropyl)ethanesulfonamide.

Molecular Properties

Compound Name2-chloro-N-heptyl-N-(3-hydroxypropyl)ethanesulfonamide
PubChem CID107651206
Molecular FormulaC12H26ClNO3S
Molecular Weight299.86 g/mol
Exact Mass299.13
IUPAC Name2-chloro-N-heptyl-N-(3-hydroxypropyl)ethanesulfonamide
SMILESCCCCCCCN(CCCO)S(=O)(=O)CCCl
InChIInChI=1S/C12H26ClNO3S/c1-2-3-4-5-6-9-14(10-7-11-15)18(16,17)12-8-13/h15H,2-12H2,1H3
InChIKeyQQFUNQTXGAFPFA-UHFFFAOYSA-N
XLogP2.21
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.86
LogP ≤ 52.21
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'}

Analyze 2-chloro-N-heptyl-N-(3-hydroxypropyl)ethanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-heptyl-N-(3-hydroxypropyl)ethanesulfonamide?
The IUPAC name of 2-chloro-N-heptyl-N-(3-hydroxypropyl)ethanesulfonamide (CID 107651206) is 2-chloro-N-heptyl-N-(3-hydroxypropyl)ethanesulfonamide.
What is the SMILES notation for 2-chloro-N-heptyl-N-(3-hydroxypropyl)ethanesulfonamide?
The canonical SMILES for 2-chloro-N-heptyl-N-(3-hydroxypropyl)ethanesulfonamide is CCCCCCCN(CCCO)S(=O)(=O)CCCl.
What is the InChIKey of 2-chloro-N-heptyl-N-(3-hydroxypropyl)ethanesulfonamide?
The InChIKey is QQFUNQTXGAFPFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26ClNO3S/c1-2-3-4-5-6-9-14(10-7-11-15)18(16,17)12-8-13/h15H,2-12H2,1H3.
What are the key properties of 2-chloro-N-heptyl-N-(3-hydroxypropyl)ethanesulfonamide?
2-chloro-N-heptyl-N-(3-hydroxypropyl)ethanesulfonamide has a molecular weight of 299.86 g/mol, XLogP of 2.21, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-heptyl-N-(3-hydroxypropyl)ethanesulfonamide is sourced from PubChem (CID 107651206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).