N-(2-chloro-3-methoxypropyl)-3-methoxy-N-methylpropane-1-sulfonamide

C9H20ClNO4S — CID 63400573

IUPACN-(2-chloro-3-methoxypropyl)-3-methoxy-N-methylpropane-1-sulfonamide
SMILESCOCCCS(=O)(=O)N(C)CC(Cl)COC
InChIInChI=1S/C9H20ClNO4S/c1-11(7-9(10)8-15-3)16(12,13)6-4-5-14-2/h9H,4-8H2,1-3H3
InChIKeyLBJPFATYVZDFOE-UHFFFAOYSA-N
MW273.78 g/mol
LogP0.54
Rot. Bonds9

About N-(2-chloro-3-methoxypropyl)-3-methoxy-N-methylpropane-1-sulfonamide

N-(2-chloro-3-methoxypropyl)-3-methoxy-N-methylpropane-1-sulfonamide (PubChem CID 63400573) has the molecular formula C9H20ClNO4S and a molecular weight of 273.78 g/mol. Its IUPAC name is N-(2-chloro-3-methoxypropyl)-3-methoxy-N-methylpropane-1-sulfonamide.

Molecular Properties

Compound NameN-(2-chloro-3-methoxypropyl)-3-methoxy-N-methylpropane-1-sulfonamide
PubChem CID63400573
Molecular FormulaC9H20ClNO4S
Molecular Weight273.78 g/mol
Exact Mass273.08
IUPAC NameN-(2-chloro-3-methoxypropyl)-3-methoxy-N-methylpropane-1-sulfonamide
SMILESCOCCCS(=O)(=O)N(C)CC(Cl)COC
InChIInChI=1S/C9H20ClNO4S/c1-11(7-9(10)8-15-3)16(12,13)6-4-5-14-2/h9H,4-8H2,1-3H3
InChIKeyLBJPFATYVZDFOE-UHFFFAOYSA-N
XLogP0.54
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.78
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 N-(2-chloro-3-methoxypropyl)-3-methoxy-N-methylpropane-1-sulfonamide?
The IUPAC name of N-(2-chloro-3-methoxypropyl)-3-methoxy-N-methylpropane-1-sulfonamide (CID 63400573) is N-(2-chloro-3-methoxypropyl)-3-methoxy-N-methylpropane-1-sulfonamide.
What is the SMILES notation for N-(2-chloro-3-methoxypropyl)-3-methoxy-N-methylpropane-1-sulfonamide?
The canonical SMILES for N-(2-chloro-3-methoxypropyl)-3-methoxy-N-methylpropane-1-sulfonamide is COCCCS(=O)(=O)N(C)CC(Cl)COC.
What is the InChIKey of N-(2-chloro-3-methoxypropyl)-3-methoxy-N-methylpropane-1-sulfonamide?
The InChIKey is LBJPFATYVZDFOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20ClNO4S/c1-11(7-9(10)8-15-3)16(12,13)6-4-5-14-2/h9H,4-8H2,1-3H3.
What are the key properties of N-(2-chloro-3-methoxypropyl)-3-methoxy-N-methylpropane-1-sulfonamide?
N-(2-chloro-3-methoxypropyl)-3-methoxy-N-methylpropane-1-sulfonamide has a molecular weight of 273.78 g/mol, XLogP of 0.54, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-3-methoxypropyl)-3-methoxy-N-methylpropane-1-sulfonamide is sourced from PubChem (CID 63400573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).