2-bromo-1-methoxy-4-(6-phenylhexan-3-ylsulfonyl)benzene

C19H23BrO3S — CID 170744041

IUPAC2-bromo-1-methoxy-4-(6-phenylhexan-3-ylsulfonyl)benzene
SMILESCCC(CCCc1ccccc1)S(=O)(=O)c1ccc(OC)c(Br)c1
InChIInChI=1S/C19H23BrO3S/c1-3-16(11-7-10-15-8-5-4-6-9-15)24(21,22)17-12-13-19(23-2)18(20)14-17/h4-6,8-9,12-14,16H,3,7,10-11H2,1-2H3
InChIKeyJVAZUTBZEHDMGA-UHFFFAOYSA-N
MW411.36 g/mol
LogP5.03
Rot. Bonds8

About 2-bromo-1-methoxy-4-(6-phenylhexan-3-ylsulfonyl)benzene

2-bromo-1-methoxy-4-(6-phenylhexan-3-ylsulfonyl)benzene (PubChem CID 170744041) has the molecular formula C19H23BrO3S and a molecular weight of 411.36 g/mol. Its IUPAC name is 2-bromo-1-methoxy-4-(6-phenylhexan-3-ylsulfonyl)benzene.

Molecular Properties

Compound Name2-bromo-1-methoxy-4-(6-phenylhexan-3-ylsulfonyl)benzene
PubChem CID170744041
Molecular FormulaC19H23BrO3S
Molecular Weight411.36 g/mol
Exact Mass410.06
IUPAC Name2-bromo-1-methoxy-4-(6-phenylhexan-3-ylsulfonyl)benzene
SMILESCCC(CCCc1ccccc1)S(=O)(=O)c1ccc(OC)c(Br)c1
InChIInChI=1S/C19H23BrO3S/c1-3-16(11-7-10-15-8-5-4-6-9-15)24(21,22)17-12-13-19(23-2)18(20)14-17/h4-6,8-9,12-14,16H,3,7,10-11H2,1-2H3
InChIKeyJVAZUTBZEHDMGA-UHFFFAOYSA-N
XLogP5.03
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.36
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-bromo-1-methoxy-4-(6-phenylhexan-3-ylsulfonyl)benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-bromo-1-methoxy-4-(1-phenylpentan-3-ylsulfonyl)benzene
CID 170743974
3-bromo-4-methoxy-N-(2-phenylethyl)benzenesulfonamide
CID 1120509
N-(2-methoxy-5-pentan-3-ylsulfonylphenyl)-3-phenylpropanamide
CID 3270673
3-bromo-4-(3-phenylpropoxy)benzenesulfonamide
CID 43342283
3-(4-cyclopentyloxy-3-methoxyphenyl)sulfonyl-N-hydroxy-7-phenylheptanamide
CID 23061656
N-benzyl-3-bromo-N-cyclopropyl-4-methoxybenzenesulfonamide
CID 24663505
(2R,3R)-3-(3,4-dimethoxyphenyl)sulfonyl-N-hydroxy-2-methyl-7-phenylheptanamide
CID 54050276
3-bromo-4-methoxy-N-[(2R)-2-phenylpropyl]benzenesulfonamide
CID 32945181
1-(3,4-dimethoxyphenyl)-4-phenylbutan-1-amine
CID 62606434
3-bromo-4-methoxy-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide
CID 61059985
3-bromo-4-methoxy-N-methyl-N-(3-methylbutyl)benzenesulfonamide
CID 61060027
3-bromo-4-methoxy-N-methyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide
CID 115897747

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-methoxy-4-(6-phenylhexan-3-ylsulfonyl)benzene?
The IUPAC name of 2-bromo-1-methoxy-4-(6-phenylhexan-3-ylsulfonyl)benzene (CID 170744041) is 2-bromo-1-methoxy-4-(6-phenylhexan-3-ylsulfonyl)benzene.
What is the SMILES notation for 2-bromo-1-methoxy-4-(6-phenylhexan-3-ylsulfonyl)benzene?
The canonical SMILES for 2-bromo-1-methoxy-4-(6-phenylhexan-3-ylsulfonyl)benzene is CCC(CCCc1ccccc1)S(=O)(=O)c1ccc(OC)c(Br)c1.
What is the InChIKey of 2-bromo-1-methoxy-4-(6-phenylhexan-3-ylsulfonyl)benzene?
The InChIKey is JVAZUTBZEHDMGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrO3S/c1-3-16(11-7-10-15-8-5-4-6-9-15)24(21,22)17-12-13-19(23-2)18(20)14-17/h4-6,8-9,12-14,16H,3,7,10-11H2,1-2H3.
What are the key properties of 2-bromo-1-methoxy-4-(6-phenylhexan-3-ylsulfonyl)benzene?
2-bromo-1-methoxy-4-(6-phenylhexan-3-ylsulfonyl)benzene has a molecular weight of 411.36 g/mol, XLogP of 5.03, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-methoxy-4-(6-phenylhexan-3-ylsulfonyl)benzene is sourced from PubChem (CID 170744041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).