N-(4-bromo-2-methoxy-6-methylphenyl)-2-chloroethanesulfonamide

C10H13BrClNO3S — CID 107651570

IUPACN-(4-bromo-2-methoxy-6-methylphenyl)-2-chloroethanesulfonamide
SMILESCOc1cc(Br)cc(C)c1NS(=O)(=O)CCCl
InChIInChI=1S/C10H13BrClNO3S/c1-7-5-8(11)6-9(16-2)10(7)13-17(14,15)4-3-12/h5-6,13H,3-4H2,1-2H3
InChIKeyKFCSDBFQCOPEJU-UHFFFAOYSA-N
MW342.64 g/mol
LogP2.75
Rot. Bonds5

About N-(4-bromo-2-methoxy-6-methylphenyl)-2-chloroethanesulfonamide

N-(4-bromo-2-methoxy-6-methylphenyl)-2-chloroethanesulfonamide (PubChem CID 107651570) has the molecular formula C10H13BrClNO3S and a molecular weight of 342.64 g/mol. Its IUPAC name is N-(4-bromo-2-methoxy-6-methylphenyl)-2-chloroethanesulfonamide.

Molecular Properties

Compound NameN-(4-bromo-2-methoxy-6-methylphenyl)-2-chloroethanesulfonamide
PubChem CID107651570
Molecular FormulaC10H13BrClNO3S
Molecular Weight342.64 g/mol
Exact Mass340.95
IUPAC NameN-(4-bromo-2-methoxy-6-methylphenyl)-2-chloroethanesulfonamide
SMILESCOc1cc(Br)cc(C)c1NS(=O)(=O)CCCl
InChIInChI=1S/C10H13BrClNO3S/c1-7-5-8(11)6-9(16-2)10(7)13-17(14,15)4-3-12/h5-6,13H,3-4H2,1-2H3
InChIKeyKFCSDBFQCOPEJU-UHFFFAOYSA-N
XLogP2.75
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.64
LogP ≤ 52.75
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-(4-bromo-2-methoxy-6-methylphenyl)-2-chloroethanesulfonamide?
The IUPAC name of N-(4-bromo-2-methoxy-6-methylphenyl)-2-chloroethanesulfonamide (CID 107651570) is N-(4-bromo-2-methoxy-6-methylphenyl)-2-chloroethanesulfonamide.
What is the SMILES notation for N-(4-bromo-2-methoxy-6-methylphenyl)-2-chloroethanesulfonamide?
The canonical SMILES for N-(4-bromo-2-methoxy-6-methylphenyl)-2-chloroethanesulfonamide is COc1cc(Br)cc(C)c1NS(=O)(=O)CCCl.
What is the InChIKey of N-(4-bromo-2-methoxy-6-methylphenyl)-2-chloroethanesulfonamide?
The InChIKey is KFCSDBFQCOPEJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrClNO3S/c1-7-5-8(11)6-9(16-2)10(7)13-17(14,15)4-3-12/h5-6,13H,3-4H2,1-2H3.
What are the key properties of N-(4-bromo-2-methoxy-6-methylphenyl)-2-chloroethanesulfonamide?
N-(4-bromo-2-methoxy-6-methylphenyl)-2-chloroethanesulfonamide has a molecular weight of 342.64 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-methoxy-6-methylphenyl)-2-chloroethanesulfonamide is sourced from PubChem (CID 107651570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).