N-benzyl-5-bromo-2-methoxy-4-methylbenzenesulfonamide

C15H16BrNO3S — CID 1258225

IUPACN-benzyl-5-bromo-2-methoxy-4-methylbenzenesulfonamide
SMILESCOc1cc(C)c(Br)cc1S(=O)(=O)NCc1ccccc1
InChIInChI=1S/C15H16BrNO3S/c1-11-8-14(20-2)15(9-13(11)16)21(18,19)17-10-12-6-4-3-5-7-12/h3-9,17H,10H2,1-2H3
InChIKeyJODWREZSBYTFJY-UHFFFAOYSA-N
MW370.27 g/mol
LogP3.24
Rot. Bonds5

About N-benzyl-5-bromo-2-methoxy-4-methylbenzenesulfonamide

N-benzyl-5-bromo-2-methoxy-4-methylbenzenesulfonamide (PubChem CID 1258225) has the molecular formula C15H16BrNO3S and a molecular weight of 370.27 g/mol. Its IUPAC name is N-benzyl-5-bromo-2-methoxy-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-benzyl-5-bromo-2-methoxy-4-methylbenzenesulfonamide
PubChem CID1258225
Molecular FormulaC15H16BrNO3S
Molecular Weight370.27 g/mol
Exact Mass369.00
IUPAC NameN-benzyl-5-bromo-2-methoxy-4-methylbenzenesulfonamide
SMILESCOc1cc(C)c(Br)cc1S(=O)(=O)NCc1ccccc1
InChIInChI=1S/C15H16BrNO3S/c1-11-8-14(20-2)15(9-13(11)16)21(18,19)17-10-12-6-4-3-5-7-12/h3-9,17H,10H2,1-2H3
InChIKeyJODWREZSBYTFJY-UHFFFAOYSA-N
XLogP3.24
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.27
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-bromo-2-methoxy-4-methylbenzenesulfonamide?
The IUPAC name of N-benzyl-5-bromo-2-methoxy-4-methylbenzenesulfonamide (CID 1258225) is N-benzyl-5-bromo-2-methoxy-4-methylbenzenesulfonamide.
What is the SMILES notation for N-benzyl-5-bromo-2-methoxy-4-methylbenzenesulfonamide?
The canonical SMILES for N-benzyl-5-bromo-2-methoxy-4-methylbenzenesulfonamide is COc1cc(C)c(Br)cc1S(=O)(=O)NCc1ccccc1.
What is the InChIKey of N-benzyl-5-bromo-2-methoxy-4-methylbenzenesulfonamide?
The InChIKey is JODWREZSBYTFJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO3S/c1-11-8-14(20-2)15(9-13(11)16)21(18,19)17-10-12-6-4-3-5-7-12/h3-9,17H,10H2,1-2H3.
What are the key properties of N-benzyl-5-bromo-2-methoxy-4-methylbenzenesulfonamide?
N-benzyl-5-bromo-2-methoxy-4-methylbenzenesulfonamide has a molecular weight of 370.27 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-bromo-2-methoxy-4-methylbenzenesulfonamide is sourced from PubChem (CID 1258225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).