5-bromo-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-2-methylbenzenesulfonamide

C17H20BrNO4S — CID 9190490

IUPAC5-bromo-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-2-methylbenzenesulfonamide
SMILESCOc1ccc(OC)c([C@@H](C)NS(=O)(=O)c2cc(Br)ccc2C)c1
InChIInChI=1S/C17H20BrNO4S/c1-11-5-6-13(18)9-17(11)24(20,21)19-12(2)15-10-14(22-3)7-8-16(15)23-4/h5-10,12,19H,1-4H3/t12-/m1/s1
InChIKeyJZMOJMOOCVNKTO-GFCCVEGCSA-N
MW414.32 g/mol
LogP3.81
Rot. Bonds6

About 5-bromo-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-2-methylbenzenesulfonamide

5-bromo-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-2-methylbenzenesulfonamide (PubChem CID 9190490) has the molecular formula C17H20BrNO4S and a molecular weight of 414.32 g/mol. Its IUPAC name is 5-bromo-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-bromo-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-2-methylbenzenesulfonamide
PubChem CID9190490
Molecular FormulaC17H20BrNO4S
Molecular Weight414.32 g/mol
Exact Mass413.03
IUPAC Name5-bromo-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-2-methylbenzenesulfonamide
SMILESCOc1ccc(OC)c([C@@H](C)NS(=O)(=O)c2cc(Br)ccc2C)c1
InChIInChI=1S/C17H20BrNO4S/c1-11-5-6-13(18)9-17(11)24(20,21)19-12(2)15-10-14(22-3)7-8-16(15)23-4/h5-10,12,19H,1-4H3/t12-/m1/s1
InChIKeyJZMOJMOOCVNKTO-GFCCVEGCSA-N
XLogP3.81
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.32
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-2-methyl-5-nitrobenzenesulfonamide
CID 27665299
4-tert-butyl-N-[1-(2,5-dimethoxyphenyl)ethyl]-2,6-dimethylbenzenesulfonamide
CID 24671593
N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]methanesulfonamide
CID 51389866
N-[1-(2,5-dimethoxyphenyl)ethyl]-2,3,4,5,6-pentamethylbenzenesulfonamide
CID 22206259
2,5-dimethoxy-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]benzenesulfonamide
CID 30404832
5-bromo-2-methyl-N-propan-2-ylbenzenesulfonamide
CID 8777711
N-[1-(2,5-dimethoxyphenyl)ethyl]-4-methoxy-3-propan-2-ylbenzenesulfonamide
CID 133178714
N-[1-(2,5-dimethoxyphenyl)ethyl]-4-methylsulfonylbenzenesulfonamide
CID 133219385
N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-4-methyl-3-nitrobenzenesulfonamide
CID 9190468
5-bromo-2-methoxy-N-[1-(5-methylfuran-2-yl)ethyl]benzenesulfonamide
CID 60652261
1-bromo-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]methanesulfonamide
CID 99616093
N-[1-(2,5-dimethoxyphenyl)ethyl]-1-ethyl-5-methylpyrazole-4-sulfonamide
CID 19584255

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-2-methylbenzenesulfonamide?
The IUPAC name of 5-bromo-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-2-methylbenzenesulfonamide (CID 9190490) is 5-bromo-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-2-methylbenzenesulfonamide.
What is the SMILES notation for 5-bromo-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-2-methylbenzenesulfonamide?
The canonical SMILES for 5-bromo-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-2-methylbenzenesulfonamide is COc1ccc(OC)c([C@@H](C)NS(=O)(=O)c2cc(Br)ccc2C)c1.
What is the InChIKey of 5-bromo-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-2-methylbenzenesulfonamide?
The InChIKey is JZMOJMOOCVNKTO-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H20BrNO4S/c1-11-5-6-13(18)9-17(11)24(20,21)19-12(2)15-10-14(22-3)7-8-16(15)23-4/h5-10,12,19H,1-4H3/t12-/m1/s1.
What are the key properties of 5-bromo-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-2-methylbenzenesulfonamide?
5-bromo-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-2-methylbenzenesulfonamide has a molecular weight of 414.32 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-2-methylbenzenesulfonamide is sourced from PubChem (CID 9190490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).