2-bromo-4,5-dimethoxy-N-[(1R)-1-phenylethyl]benzenesulfonamide

C16H18BrNO4S — CID 9185826

IUPAC2-bromo-4,5-dimethoxy-N-[(1R)-1-phenylethyl]benzenesulfonamide
SMILESCOc1cc(Br)c(S(=O)(=O)N[C@H](C)c2ccccc2)cc1OC
InChIInChI=1S/C16H18BrNO4S/c1-11(12-7-5-4-6-8-12)18-23(19,20)16-10-15(22-3)14(21-2)9-13(16)17/h4-11,18H,1-3H3/t11-/m1/s1
InChIKeyWUFHJMUVANOYDX-LLVKDONJSA-N
MW400.29 g/mol
LogP3.51
Rot. Bonds6

About 2-bromo-4,5-dimethoxy-N-[(1R)-1-phenylethyl]benzenesulfonamide

2-bromo-4,5-dimethoxy-N-[(1R)-1-phenylethyl]benzenesulfonamide (PubChem CID 9185826) has the molecular formula C16H18BrNO4S and a molecular weight of 400.29 g/mol. Its IUPAC name is 2-bromo-4,5-dimethoxy-N-[(1R)-1-phenylethyl]benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-4,5-dimethoxy-N-[(1R)-1-phenylethyl]benzenesulfonamide
PubChem CID9185826
Molecular FormulaC16H18BrNO4S
Molecular Weight400.29 g/mol
Exact Mass399.01
IUPAC Name2-bromo-4,5-dimethoxy-N-[(1R)-1-phenylethyl]benzenesulfonamide
SMILESCOc1cc(Br)c(S(=O)(=O)N[C@H](C)c2ccccc2)cc1OC
InChIInChI=1S/C16H18BrNO4S/c1-11(12-7-5-4-6-8-12)18-23(19,20)16-10-15(22-3)14(21-2)9-13(16)17/h4-11,18H,1-3H3/t11-/m1/s1
InChIKeyWUFHJMUVANOYDX-LLVKDONJSA-N
XLogP3.51
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.29
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-bromo-4,5-dimethoxy-N-[(1S)-1-phenylethyl]benzenesulfonamide
CID 9185824
2-bromo-4,5-dimethoxy-N-[1-(4-propan-2-ylphenyl)ethyl]benzenesulfonamide
CID 55386981
2-methoxy-4,5-dimethyl-N-[(1R)-1-phenylethyl]benzenesulfonamide
CID 40921810
2,5-dibromo-4-methyl-N-[(1S)-1-phenylethyl]benzenesulfonamide
CID 107864152
2-bromo-4,5-dimethoxy-N-[(1S)-1-thiophen-2-ylethyl]benzenesulfonamide
CID 9188372
4-chloro-2,5-dimethoxy-N-[(1S)-1-phenylethyl]benzenesulfonamide
CID 991853
4-chloro-2-methoxy-N-(1-phenylethyl)benzenesulfonamide
CID 50876121
3-bromo-5-chloro-2-methoxy-N-(1-phenylethyl)benzenesulfonamide
CID 55544609
5-bromo-2,4-dimethyl-N-[(1R)-1-phenylethyl]benzenesulfonamide
CID 94163199
4-(aminomethyl)-2-bromo-N-(1-phenylethyl)benzenesulfonamide
CID 106035478
2-methoxy-4-nitro-N-(1-phenylethyl)benzenesulfonamide
CID 42960706
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-chlorobenzenesulfonamide
CID 46445215

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4,5-dimethoxy-N-[(1R)-1-phenylethyl]benzenesulfonamide?
The IUPAC name of 2-bromo-4,5-dimethoxy-N-[(1R)-1-phenylethyl]benzenesulfonamide (CID 9185826) is 2-bromo-4,5-dimethoxy-N-[(1R)-1-phenylethyl]benzenesulfonamide.
What is the SMILES notation for 2-bromo-4,5-dimethoxy-N-[(1R)-1-phenylethyl]benzenesulfonamide?
The canonical SMILES for 2-bromo-4,5-dimethoxy-N-[(1R)-1-phenylethyl]benzenesulfonamide is COc1cc(Br)c(S(=O)(=O)N[C@H](C)c2ccccc2)cc1OC.
What is the InChIKey of 2-bromo-4,5-dimethoxy-N-[(1R)-1-phenylethyl]benzenesulfonamide?
The InChIKey is WUFHJMUVANOYDX-LLVKDONJSA-N. The full InChI is InChI=1S/C16H18BrNO4S/c1-11(12-7-5-4-6-8-12)18-23(19,20)16-10-15(22-3)14(21-2)9-13(16)17/h4-11,18H,1-3H3/t11-/m1/s1.
What are the key properties of 2-bromo-4,5-dimethoxy-N-[(1R)-1-phenylethyl]benzenesulfonamide?
2-bromo-4,5-dimethoxy-N-[(1R)-1-phenylethyl]benzenesulfonamide has a molecular weight of 400.29 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4,5-dimethoxy-N-[(1R)-1-phenylethyl]benzenesulfonamide is sourced from PubChem (CID 9185826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).