N-(1-chloro-4-methylpentan-2-yl)-2-methoxyethanesulfonamide

C9H20ClNO3S — CID 65030939

IUPACN-(1-chloro-4-methylpentan-2-yl)-2-methoxyethanesulfonamide
SMILESCOCCS(=O)(=O)NC(CCl)CC(C)C
InChIInChI=1S/C9H20ClNO3S/c1-8(2)6-9(7-10)11-15(12,13)5-4-14-3/h8-9,11H,4-7H2,1-3H3
InChIKeyZGONEXHZMJTUNU-UHFFFAOYSA-N
MW257.78 g/mol
LogP1.21
Rot. Bonds8

About N-(1-chloro-4-methylpentan-2-yl)-2-methoxyethanesulfonamide

N-(1-chloro-4-methylpentan-2-yl)-2-methoxyethanesulfonamide (PubChem CID 65030939) has the molecular formula C9H20ClNO3S and a molecular weight of 257.78 g/mol. Its IUPAC name is N-(1-chloro-4-methylpentan-2-yl)-2-methoxyethanesulfonamide.

Molecular Properties

Compound NameN-(1-chloro-4-methylpentan-2-yl)-2-methoxyethanesulfonamide
PubChem CID65030939
Molecular FormulaC9H20ClNO3S
Molecular Weight257.78 g/mol
Exact Mass257.09
IUPAC NameN-(1-chloro-4-methylpentan-2-yl)-2-methoxyethanesulfonamide
SMILESCOCCS(=O)(=O)NC(CCl)CC(C)C
InChIInChI=1S/C9H20ClNO3S/c1-8(2)6-9(7-10)11-15(12,13)5-4-14-3/h8-9,11H,4-7H2,1-3H3
InChIKeyZGONEXHZMJTUNU-UHFFFAOYSA-N
XLogP1.21
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.78
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1-chloro-4-methylpentan-2-yl)-2-methoxyethanesulfonamide?
The IUPAC name of N-(1-chloro-4-methylpentan-2-yl)-2-methoxyethanesulfonamide (CID 65030939) is N-(1-chloro-4-methylpentan-2-yl)-2-methoxyethanesulfonamide.
What is the SMILES notation for N-(1-chloro-4-methylpentan-2-yl)-2-methoxyethanesulfonamide?
The canonical SMILES for N-(1-chloro-4-methylpentan-2-yl)-2-methoxyethanesulfonamide is COCCS(=O)(=O)NC(CCl)CC(C)C.
What is the InChIKey of N-(1-chloro-4-methylpentan-2-yl)-2-methoxyethanesulfonamide?
The InChIKey is ZGONEXHZMJTUNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20ClNO3S/c1-8(2)6-9(7-10)11-15(12,13)5-4-14-3/h8-9,11H,4-7H2,1-3H3.
What are the key properties of N-(1-chloro-4-methylpentan-2-yl)-2-methoxyethanesulfonamide?
N-(1-chloro-4-methylpentan-2-yl)-2-methoxyethanesulfonamide has a molecular weight of 257.78 g/mol, XLogP of 1.21, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloro-4-methylpentan-2-yl)-2-methoxyethanesulfonamide is sourced from PubChem (CID 65030939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).