2-bromo-1-methoxy-4-(1-phenylpentan-3-ylsulfonyl)benzene

C18H21BrO3S — CID 170743974

IUPAC2-bromo-1-methoxy-4-(1-phenylpentan-3-ylsulfonyl)benzene
SMILESCCC(CCc1ccccc1)S(=O)(=O)c1ccc(OC)c(Br)c1
InChIInChI=1S/C18H21BrO3S/c1-3-15(10-9-14-7-5-4-6-8-14)23(20,21)16-11-12-18(22-2)17(19)13-16/h4-8,11-13,15H,3,9-10H2,1-2H3
InChIKeyIJVBRBIDNNFZSC-UHFFFAOYSA-N
MW397.33 g/mol
LogP4.64
Rot. Bonds7

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

2-bromo-1-methoxy-4-(1-phenylpentan-3-ylsulfonyl)benzene (PubChem CID 170743974) has the molecular formula C18H21BrO3S and a molecular weight of 397.33 g/mol. Its IUPAC name is 2-bromo-1-methoxy-4-(1-phenylpentan-3-ylsulfonyl)benzene.

Molecular Properties

Compound Name2-bromo-1-methoxy-4-(1-phenylpentan-3-ylsulfonyl)benzene
PubChem CID170743974
Molecular FormulaC18H21BrO3S
Molecular Weight397.33 g/mol
Exact Mass396.04
IUPAC Name2-bromo-1-methoxy-4-(1-phenylpentan-3-ylsulfonyl)benzene
SMILESCCC(CCc1ccccc1)S(=O)(=O)c1ccc(OC)c(Br)c1
InChIInChI=1S/C18H21BrO3S/c1-3-15(10-9-14-7-5-4-6-8-14)23(20,21)16-11-12-18(22-2)17(19)13-16/h4-8,11-13,15H,3,9-10H2,1-2H3
InChIKeyIJVBRBIDNNFZSC-UHFFFAOYSA-N
XLogP4.64
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.33
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-1-methoxy-4-(6-phenylhexan-3-ylsulfonyl)benzene
CID 170744041
3-bromo-4-methoxy-N-(2-phenylethyl)benzenesulfonamide
CID 1120509
N-(2-methoxy-5-pentan-3-ylsulfonylphenyl)-3-phenylpropanamide
CID 3270673
N-benzyl-3-bromo-N-cyclopropyl-4-methoxybenzenesulfonamide
CID 24663505
3-bromo-4-methoxy-N-[(2R)-2-phenylpropyl]benzenesulfonamide
CID 32945181
4-methoxy-N-[(2S)-4-phenylbutan-2-yl]-3-propan-2-ylbenzenesulfonamide
CID 9181822
(2S)-2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-(2-phenylethyl)amino]-N-[(2R)-butan-2-yl]propanamide
CID 125094613
(2R,3R)-3-(3,4-dimethoxyphenyl)sulfonyl-N-hydroxy-2-methyl-7-phenylheptanamide
CID 54050276
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-N-[(2-fluorophenyl)methyl]-4-methoxy-N-methylbenzenesulfonamide
CID 30329135
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-(1-phenylpentan-3-ylsulfonyl)benzene?
The IUPAC name of 2-bromo-1-methoxy-4-(1-phenylpentan-3-ylsulfonyl)benzene (CID 170743974) is 2-bromo-1-methoxy-4-(1-phenylpentan-3-ylsulfonyl)benzene.
What is the SMILES notation for 2-bromo-1-methoxy-4-(1-phenylpentan-3-ylsulfonyl)benzene?
The canonical SMILES for 2-bromo-1-methoxy-4-(1-phenylpentan-3-ylsulfonyl)benzene is CCC(CCc1ccccc1)S(=O)(=O)c1ccc(OC)c(Br)c1.
What is the InChIKey of 2-bromo-1-methoxy-4-(1-phenylpentan-3-ylsulfonyl)benzene?
The InChIKey is IJVBRBIDNNFZSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrO3S/c1-3-15(10-9-14-7-5-4-6-8-14)23(20,21)16-11-12-18(22-2)17(19)13-16/h4-8,11-13,15H,3,9-10H2,1-2H3.
What are the key properties of 2-bromo-1-methoxy-4-(1-phenylpentan-3-ylsulfonyl)benzene?
2-bromo-1-methoxy-4-(1-phenylpentan-3-ylsulfonyl)benzene has a molecular weight of 397.33 g/mol, XLogP of 4.64, 7 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-(1-phenylpentan-3-ylsulfonyl)benzene is sourced from PubChem (CID 170743974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).