3-bromo-N-[4-[(2R)-butan-2-yl]phenyl]-4-methoxybenzenesulfonamide

C17H20BrNO3S — CID 2697059

IUPAC3-bromo-N-[4-[(2R)-butan-2-yl]phenyl]-4-methoxybenzenesulfonamide
SMILESCC[C@@H](C)c1ccc(NS(=O)(=O)c2ccc(OC)c(Br)c2)cc1
InChIInChI=1S/C17H20BrNO3S/c1-4-12(2)13-5-7-14(8-6-13)19-23(20,21)15-9-10-17(22-3)16(18)11-15/h5-12,19H,4H2,1-3H3/t12-/m1/s1
InChIKeyVSMGXXBVOSAFTP-GFCCVEGCSA-N
MW398.32 g/mol
LogP4.77
Rot. Bonds6

About 3-bromo-N-[4-[(2R)-butan-2-yl]phenyl]-4-methoxybenzenesulfonamide

3-bromo-N-[4-[(2R)-butan-2-yl]phenyl]-4-methoxybenzenesulfonamide (PubChem CID 2697059) has the molecular formula C17H20BrNO3S and a molecular weight of 398.32 g/mol. Its IUPAC name is 3-bromo-N-[4-[(2R)-butan-2-yl]phenyl]-4-methoxybenzenesulfonamide.

Molecular Properties

Compound Name3-bromo-N-[4-[(2R)-butan-2-yl]phenyl]-4-methoxybenzenesulfonamide
PubChem CID2697059
Molecular FormulaC17H20BrNO3S
Molecular Weight398.32 g/mol
Exact Mass397.03
IUPAC Name3-bromo-N-[4-[(2R)-butan-2-yl]phenyl]-4-methoxybenzenesulfonamide
SMILESCC[C@@H](C)c1ccc(NS(=O)(=O)c2ccc(OC)c(Br)c2)cc1
InChIInChI=1S/C17H20BrNO3S/c1-4-12(2)13-5-7-14(8-6-13)19-23(20,21)15-9-10-17(22-3)16(18)11-15/h5-12,19H,4H2,1-3H3/t12-/m1/s1
InChIKeyVSMGXXBVOSAFTP-GFCCVEGCSA-N
XLogP4.77
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.32
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-butan-2-yl-N-(3,4-dimethoxyphenyl)benzenesulfonamide
CID 22202165
4-butan-2-yl-N-[4-[(4-butan-2-ylphenyl)sulfonylamino]phenyl]benzenesulfonamide
CID 25042708
3-bromo-4-methoxy-N-[4-[(4-methylphenyl)sulfamoyl]phenyl]benzenesulfonamide
CID 39361432
N-[4-[(2S)-butan-2-yl]phenyl]-3,4-dimethylbenzenesulfonamide
CID 2697049
N-[4-[(2R)-butan-2-yl]phenyl]-3,4-dimethylbenzenesulfonamide
CID 2697047
4-[(2S)-butan-2-yl]-N-(4-sulfamoylphenyl)benzenesulfonamide
CID 2524649
3-bromo-4-methoxy-N-[(2R)-2-phenylpropyl]benzenesulfonamide
CID 32945181
4-butan-2-yl-N-[4-(methylsulfamoyl)phenyl]benzenesulfonamide
CID 17388091
N-(4-butan-2-ylphenyl)-2-methoxy-5-nitrobenzenesulfonamide
CID 18092817
5-[(3-bromo-4-methoxyphenyl)sulfonylamino]-2-methoxybenzenesulfonamide
CID 4832626
N-(2-aminopropyl)-3-bromo-4-methoxybenzenesulfonamide
CID 63733775
3-bromo-N-(2,3-dihydro-1H-inden-5-yl)-4-methoxybenzenesulfonamide
CID 4816110

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[4-[(2R)-butan-2-yl]phenyl]-4-methoxybenzenesulfonamide?
The IUPAC name of 3-bromo-N-[4-[(2R)-butan-2-yl]phenyl]-4-methoxybenzenesulfonamide (CID 2697059) is 3-bromo-N-[4-[(2R)-butan-2-yl]phenyl]-4-methoxybenzenesulfonamide.
What is the SMILES notation for 3-bromo-N-[4-[(2R)-butan-2-yl]phenyl]-4-methoxybenzenesulfonamide?
The canonical SMILES for 3-bromo-N-[4-[(2R)-butan-2-yl]phenyl]-4-methoxybenzenesulfonamide is CC[C@@H](C)c1ccc(NS(=O)(=O)c2ccc(OC)c(Br)c2)cc1.
What is the InChIKey of 3-bromo-N-[4-[(2R)-butan-2-yl]phenyl]-4-methoxybenzenesulfonamide?
The InChIKey is VSMGXXBVOSAFTP-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H20BrNO3S/c1-4-12(2)13-5-7-14(8-6-13)19-23(20,21)15-9-10-17(22-3)16(18)11-15/h5-12,19H,4H2,1-3H3/t12-/m1/s1.
What are the key properties of 3-bromo-N-[4-[(2R)-butan-2-yl]phenyl]-4-methoxybenzenesulfonamide?
3-bromo-N-[4-[(2R)-butan-2-yl]phenyl]-4-methoxybenzenesulfonamide has a molecular weight of 398.32 g/mol, XLogP of 4.77, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[4-[(2R)-butan-2-yl]phenyl]-4-methoxybenzenesulfonamide is sourced from PubChem (CID 2697059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).