N-(4-bromo-3,5-dimethylphenyl)-N-(oxan-4-yl)methanesulfonamide

C14H20BrNO3S — CID 66817386

IUPACN-(4-bromo-3,5-dimethylphenyl)-N-(oxan-4-yl)methanesulfonamide
SMILESCc1cc(N(C2CCOCC2)S(C)(=O)=O)cc(C)c1Br
InChIInChI=1S/C14H20BrNO3S/c1-10-8-13(9-11(2)14(10)15)16(20(3,17)18)12-4-6-19-7-5-12/h8-9,12H,4-7H2,1-3H3
InChIKeyZFKQIWXYGUQVOW-UHFFFAOYSA-N
MW362.29 g/mol
LogP3.01
Rot. Bonds3

About N-(4-bromo-3,5-dimethylphenyl)-N-(oxan-4-yl)methanesulfonamide

N-(4-bromo-3,5-dimethylphenyl)-N-(oxan-4-yl)methanesulfonamide (PubChem CID 66817386) has the molecular formula C14H20BrNO3S and a molecular weight of 362.29 g/mol. Its IUPAC name is N-(4-bromo-3,5-dimethylphenyl)-N-(oxan-4-yl)methanesulfonamide.

Molecular Properties

Compound NameN-(4-bromo-3,5-dimethylphenyl)-N-(oxan-4-yl)methanesulfonamide
PubChem CID66817386
Molecular FormulaC14H20BrNO3S
Molecular Weight362.29 g/mol
Exact Mass361.03
IUPAC NameN-(4-bromo-3,5-dimethylphenyl)-N-(oxan-4-yl)methanesulfonamide
SMILESCc1cc(N(C2CCOCC2)S(C)(=O)=O)cc(C)c1Br
InChIInChI=1S/C14H20BrNO3S/c1-10-8-13(9-11(2)14(10)15)16(20(3,17)18)12-4-6-19-7-5-12/h8-9,12H,4-7H2,1-3H3
InChIKeyZFKQIWXYGUQVOW-UHFFFAOYSA-N
XLogP3.01
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.29
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3,5-dimethylphenyl)-N-(oxan-4-yl)methanesulfonamide?
The IUPAC name of N-(4-bromo-3,5-dimethylphenyl)-N-(oxan-4-yl)methanesulfonamide (CID 66817386) is N-(4-bromo-3,5-dimethylphenyl)-N-(oxan-4-yl)methanesulfonamide.
What is the SMILES notation for N-(4-bromo-3,5-dimethylphenyl)-N-(oxan-4-yl)methanesulfonamide?
The canonical SMILES for N-(4-bromo-3,5-dimethylphenyl)-N-(oxan-4-yl)methanesulfonamide is Cc1cc(N(C2CCOCC2)S(C)(=O)=O)cc(C)c1Br.
What is the InChIKey of N-(4-bromo-3,5-dimethylphenyl)-N-(oxan-4-yl)methanesulfonamide?
The InChIKey is ZFKQIWXYGUQVOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO3S/c1-10-8-13(9-11(2)14(10)15)16(20(3,17)18)12-4-6-19-7-5-12/h8-9,12H,4-7H2,1-3H3.
What are the key properties of N-(4-bromo-3,5-dimethylphenyl)-N-(oxan-4-yl)methanesulfonamide?
N-(4-bromo-3,5-dimethylphenyl)-N-(oxan-4-yl)methanesulfonamide has a molecular weight of 362.29 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3,5-dimethylphenyl)-N-(oxan-4-yl)methanesulfonamide is sourced from PubChem (CID 66817386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).