1-(5-bromo-4-fluoro-2-methoxyphenyl)-2-methylsulfonyl-N-propylpropan-1-amine

C14H21BrFNO3S — CID 103394855

IUPAC1-(5-bromo-4-fluoro-2-methoxyphenyl)-2-methylsulfonyl-N-propylpropan-1-amine
SMILESCCCNC(c1cc(Br)c(F)cc1OC)C(C)S(C)(=O)=O
InChIInChI=1S/C14H21BrFNO3S/c1-5-6-17-14(9(2)21(4,18)19)10-7-11(15)12(16)8-13(10)20-3/h7-9,14,17H,5-6H2,1-4H3
InChIKeyOZOVBDCUHNWZPT-UHFFFAOYSA-N
MW382.30 g/mol
LogP3.07
Rot. Bonds7

About 1-(5-bromo-4-fluoro-2-methoxyphenyl)-2-methylsulfonyl-N-propylpropan-1-amine

1-(5-bromo-4-fluoro-2-methoxyphenyl)-2-methylsulfonyl-N-propylpropan-1-amine (PubChem CID 103394855) has the molecular formula C14H21BrFNO3S and a molecular weight of 382.30 g/mol. Its IUPAC name is 1-(5-bromo-4-fluoro-2-methoxyphenyl)-2-methylsulfonyl-N-propylpropan-1-amine.

Molecular Properties

Compound Name1-(5-bromo-4-fluoro-2-methoxyphenyl)-2-methylsulfonyl-N-propylpropan-1-amine
PubChem CID103394855
Molecular FormulaC14H21BrFNO3S
Molecular Weight382.30 g/mol
Exact Mass381.04
IUPAC Name1-(5-bromo-4-fluoro-2-methoxyphenyl)-2-methylsulfonyl-N-propylpropan-1-amine
SMILESCCCNC(c1cc(Br)c(F)cc1OC)C(C)S(C)(=O)=O
InChIInChI=1S/C14H21BrFNO3S/c1-5-6-17-14(9(2)21(4,18)19)10-7-11(15)12(16)8-13(10)20-3/h7-9,14,17H,5-6H2,1-4H3
InChIKeyOZOVBDCUHNWZPT-UHFFFAOYSA-N
XLogP3.07
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.30
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-bromo-4-methoxyphenyl)-2-methylsulfonyl-N-propylpropan-1-amine
CID 104518757
1-(3-bromo-4-methoxyphenyl)-2-methylsulfonyl-N-propylpropan-1-amine
CID 104518650
1-(5-bromo-2-ethoxyphenyl)-2-methylsulfonyl-N-propylpropan-1-amine
CID 104518718
1-(5-bromo-2-methoxy-4-methylphenyl)-N-methyl-2-methylsulfonylpropan-1-amine
CID 104518936
1-(2-ethoxy-5-methylphenyl)-2-methylsulfonyl-N-propylpropan-1-amine
CID 104518845
1-(4-fluoro-3,5-dimethylphenyl)-2-methylsulfonyl-N-propylpropan-1-amine
CID 104518934
1-(1-ethyl-4-methoxypyrazol-5-yl)-2-methylsulfonyl-N-propylpropan-1-amine
CID 105047733
1-(5-bromo-2-methoxyphenyl)-3-methylsulfonyl-N-propylbutan-2-amine
CID 115816951
1-bromo-5-(1-bromo-2-ethylbutyl)-2-fluoro-4-methoxybenzene
CID 103396544
1-(5-bromo-4-fluoro-2-methoxyphenyl)-N-methylbutan-1-amine
CID 103394558
1-(3,4-dimethylphenyl)-2-methylsulfonyl-N-propylpropan-1-amine
CID 104518652
1-(2-bromo-4,5-dimethoxyphenyl)-N-methyl-2-methylsulfonylpropan-1-amine
CID 104518513

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-4-fluoro-2-methoxyphenyl)-2-methylsulfonyl-N-propylpropan-1-amine?
The IUPAC name of 1-(5-bromo-4-fluoro-2-methoxyphenyl)-2-methylsulfonyl-N-propylpropan-1-amine (CID 103394855) is 1-(5-bromo-4-fluoro-2-methoxyphenyl)-2-methylsulfonyl-N-propylpropan-1-amine.
What is the SMILES notation for 1-(5-bromo-4-fluoro-2-methoxyphenyl)-2-methylsulfonyl-N-propylpropan-1-amine?
The canonical SMILES for 1-(5-bromo-4-fluoro-2-methoxyphenyl)-2-methylsulfonyl-N-propylpropan-1-amine is CCCNC(c1cc(Br)c(F)cc1OC)C(C)S(C)(=O)=O.
What is the InChIKey of 1-(5-bromo-4-fluoro-2-methoxyphenyl)-2-methylsulfonyl-N-propylpropan-1-amine?
The InChIKey is OZOVBDCUHNWZPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrFNO3S/c1-5-6-17-14(9(2)21(4,18)19)10-7-11(15)12(16)8-13(10)20-3/h7-9,14,17H,5-6H2,1-4H3.
What are the key properties of 1-(5-bromo-4-fluoro-2-methoxyphenyl)-2-methylsulfonyl-N-propylpropan-1-amine?
1-(5-bromo-4-fluoro-2-methoxyphenyl)-2-methylsulfonyl-N-propylpropan-1-amine has a molecular weight of 382.30 g/mol, XLogP of 3.07, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-4-fluoro-2-methoxyphenyl)-2-methylsulfonyl-N-propylpropan-1-amine is sourced from PubChem (CID 103394855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).