N-[(4-bromophenyl)methyl]-2-methoxy-N-methylethanesulfonamide

C11H16BrNO3S — CID 55014166

IUPACN-[(4-bromophenyl)methyl]-2-methoxy-N-methylethanesulfonamide
SMILESCOCCS(=O)(=O)N(C)Cc1ccc(Br)cc1
InChIInChI=1S/C11H16BrNO3S/c1-13(17(14,15)8-7-16-2)9-10-3-5-11(12)6-4-10/h3-6H,7-9H2,1-2H3
InChIKeyNOVTUZBLBLNRQV-UHFFFAOYSA-N
MW322.22 g/mol
LogP1.86
Rot. Bonds6

About N-[(4-bromophenyl)methyl]-2-methoxy-N-methylethanesulfonamide

N-[(4-bromophenyl)methyl]-2-methoxy-N-methylethanesulfonamide (PubChem CID 55014166) has the molecular formula C11H16BrNO3S and a molecular weight of 322.22 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-2-methoxy-N-methylethanesulfonamide.

Molecular Properties

Compound NameN-[(4-bromophenyl)methyl]-2-methoxy-N-methylethanesulfonamide
PubChem CID55014166
Molecular FormulaC11H16BrNO3S
Molecular Weight322.22 g/mol
Exact Mass321.00
IUPAC NameN-[(4-bromophenyl)methyl]-2-methoxy-N-methylethanesulfonamide
SMILESCOCCS(=O)(=O)N(C)Cc1ccc(Br)cc1
InChIInChI=1S/C11H16BrNO3S/c1-13(17(14,15)8-7-16-2)9-10-3-5-11(12)6-4-10/h3-6H,7-9H2,1-2H3
InChIKeyNOVTUZBLBLNRQV-UHFFFAOYSA-N
XLogP1.86
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.22
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)methyl]-2-methoxy-N-methylethanesulfonamide?
The IUPAC name of N-[(4-bromophenyl)methyl]-2-methoxy-N-methylethanesulfonamide (CID 55014166) is N-[(4-bromophenyl)methyl]-2-methoxy-N-methylethanesulfonamide.
What is the SMILES notation for N-[(4-bromophenyl)methyl]-2-methoxy-N-methylethanesulfonamide?
The canonical SMILES for N-[(4-bromophenyl)methyl]-2-methoxy-N-methylethanesulfonamide is COCCS(=O)(=O)N(C)Cc1ccc(Br)cc1.
What is the InChIKey of N-[(4-bromophenyl)methyl]-2-methoxy-N-methylethanesulfonamide?
The InChIKey is NOVTUZBLBLNRQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrNO3S/c1-13(17(14,15)8-7-16-2)9-10-3-5-11(12)6-4-10/h3-6H,7-9H2,1-2H3.
What are the key properties of N-[(4-bromophenyl)methyl]-2-methoxy-N-methylethanesulfonamide?
N-[(4-bromophenyl)methyl]-2-methoxy-N-methylethanesulfonamide has a molecular weight of 322.22 g/mol, XLogP of 1.86, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)methyl]-2-methoxy-N-methylethanesulfonamide is sourced from PubChem (CID 55014166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).