1-(4-bromothiophen-2-yl)-2-[[2-[(4-methylsulfonylphenyl)methoxy]phenyl]methylamino]ethanol

C21H22BrNO4S2 — CID 23647942

IUPAC1-(4-bromothiophen-2-yl)-2-[[2-[(4-methylsulfonylphenyl)methoxy]phenyl]methylamino]ethanol
SMILESCS(=O)(=O)c1ccc(COc2ccccc2CNCC(O)c2cc(Br)cs2)cc1
InChIInChI=1S/C21H22BrNO4S2/c1-29(25,26)18-8-6-15(7-9-18)13-27-20-5-3-2-4-16(20)11-23-12-19(24)21-10-17(22)14-28-21/h2-10,14,19,23-24H,11-13H2,1H3
InChIKeyXAZPZATZJWZAFY-UHFFFAOYSA-N
MW496.45 g/mol
LogP4.32
Rot. Bonds9

About 1-(4-bromothiophen-2-yl)-2-[[2-[(4-methylsulfonylphenyl)methoxy]phenyl]methylamino]ethanol

1-(4-bromothiophen-2-yl)-2-[[2-[(4-methylsulfonylphenyl)methoxy]phenyl]methylamino]ethanol (PubChem CID 23647942) has the molecular formula C21H22BrNO4S2 and a molecular weight of 496.45 g/mol. Its IUPAC name is 1-(4-bromothiophen-2-yl)-2-[[2-[(4-methylsulfonylphenyl)methoxy]phenyl]methylamino]ethanol.

Molecular Properties

Compound Name1-(4-bromothiophen-2-yl)-2-[[2-[(4-methylsulfonylphenyl)methoxy]phenyl]methylamino]ethanol
PubChem CID23647942
Molecular FormulaC21H22BrNO4S2
Molecular Weight496.45 g/mol
Exact Mass495.02
IUPAC Name1-(4-bromothiophen-2-yl)-2-[[2-[(4-methylsulfonylphenyl)methoxy]phenyl]methylamino]ethanol
SMILESCS(=O)(=O)c1ccc(COc2ccccc2CNCC(O)c2cc(Br)cs2)cc1
InChIInChI=1S/C21H22BrNO4S2/c1-29(25,26)18-8-6-15(7-9-18)13-27-20-5-3-2-4-16(20)11-23-12-19(24)21-10-17(22)14-28-21/h2-10,14,19,23-24H,11-13H2,1H3
InChIKeyXAZPZATZJWZAFY-UHFFFAOYSA-N
XLogP4.32
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.45
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromothiophen-2-yl)-2-[[2-[(4-methylsulfonylphenyl)methoxy]phenyl]methylamino]ethanol?
The IUPAC name of 1-(4-bromothiophen-2-yl)-2-[[2-[(4-methylsulfonylphenyl)methoxy]phenyl]methylamino]ethanol (CID 23647942) is 1-(4-bromothiophen-2-yl)-2-[[2-[(4-methylsulfonylphenyl)methoxy]phenyl]methylamino]ethanol.
What is the SMILES notation for 1-(4-bromothiophen-2-yl)-2-[[2-[(4-methylsulfonylphenyl)methoxy]phenyl]methylamino]ethanol?
The canonical SMILES for 1-(4-bromothiophen-2-yl)-2-[[2-[(4-methylsulfonylphenyl)methoxy]phenyl]methylamino]ethanol is CS(=O)(=O)c1ccc(COc2ccccc2CNCC(O)c2cc(Br)cs2)cc1.
What is the InChIKey of 1-(4-bromothiophen-2-yl)-2-[[2-[(4-methylsulfonylphenyl)methoxy]phenyl]methylamino]ethanol?
The InChIKey is XAZPZATZJWZAFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrNO4S2/c1-29(25,26)18-8-6-15(7-9-18)13-27-20-5-3-2-4-16(20)11-23-12-19(24)21-10-17(22)14-28-21/h2-10,14,19,23-24H,11-13H2,1H3.
What are the key properties of 1-(4-bromothiophen-2-yl)-2-[[2-[(4-methylsulfonylphenyl)methoxy]phenyl]methylamino]ethanol?
1-(4-bromothiophen-2-yl)-2-[[2-[(4-methylsulfonylphenyl)methoxy]phenyl]methylamino]ethanol has a molecular weight of 496.45 g/mol, XLogP of 4.32, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromothiophen-2-yl)-2-[[2-[(4-methylsulfonylphenyl)methoxy]phenyl]methylamino]ethanol is sourced from PubChem (CID 23647942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).