3-bromo-2-(2-methoxyethylsulfonylmethyl)aniline

C10H14BrNO3S — CID 43446209

IUPAC3-bromo-2-(2-methoxyethylsulfonylmethyl)aniline
SMILESCOCCS(=O)(=O)Cc1c(N)cccc1Br
InChIInChI=1S/C10H14BrNO3S/c1-15-5-6-16(13,14)7-8-9(11)3-2-4-10(8)12/h2-4H,5-7,12H2,1H3
InChIKeyIECHPXZZXNGWAE-UHFFFAOYSA-N
MW308.20 g/mol
LogP1.59
Rot. Bonds5

About 3-bromo-2-(2-methoxyethylsulfonylmethyl)aniline

3-bromo-2-(2-methoxyethylsulfonylmethyl)aniline (PubChem CID 43446209) has the molecular formula C10H14BrNO3S and a molecular weight of 308.20 g/mol. Its IUPAC name is 3-bromo-2-(2-methoxyethylsulfonylmethyl)aniline.

Molecular Properties

Compound Name3-bromo-2-(2-methoxyethylsulfonylmethyl)aniline
PubChem CID43446209
Molecular FormulaC10H14BrNO3S
Molecular Weight308.20 g/mol
Exact Mass306.99
IUPAC Name3-bromo-2-(2-methoxyethylsulfonylmethyl)aniline
SMILESCOCCS(=O)(=O)Cc1c(N)cccc1Br
InChIInChI=1S/C10H14BrNO3S/c1-15-5-6-16(13,14)7-8-9(11)3-2-4-10(8)12/h2-4H,5-7,12H2,1H3
InChIKeyIECHPXZZXNGWAE-UHFFFAOYSA-N
XLogP1.59
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.20
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-bromo-2-(propylsulfonylmethyl)aniline
CID 43444822
2-(2-methoxyethylsulfonylmethyl)aniline
CID 43446202
2-[[bis(2-methoxyethyl)amino]methyl]-3-bromoaniline
CID 43587794
3-bromo-2-(methoxymethyl)aniline
CID 43349731
3-bromo-2-[(4-chlorophenyl)methylsulfonylmethyl]aniline
CID 114790690
3-bromo-2-(2-methoxyethylsulfinylmethyl)aniline
CID 61286809
3-bromo-2-[(4-bromophenyl)sulfonylmethyl]aniline
CID 43444090
3-bromo-2-[[2-methoxyethyl(1-methoxypropan-2-yl)amino]methyl]aniline
CID 55000472
3-bromo-2-[(3-chlorophenyl)sulfonylmethyl]aniline
CID 55101800
1,3-dibromo-2-(3-methoxypropyl)benzene
CID 163724839
5-bromo-2-(2-methoxyethylsulfonylmethyl)pyridine
CID 167744452
3-chloro-2-(2-methylsulfonylethylsulfonylmethyl)aniline
CID 55242259

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-(2-methoxyethylsulfonylmethyl)aniline?
The IUPAC name of 3-bromo-2-(2-methoxyethylsulfonylmethyl)aniline (CID 43446209) is 3-bromo-2-(2-methoxyethylsulfonylmethyl)aniline.
What is the SMILES notation for 3-bromo-2-(2-methoxyethylsulfonylmethyl)aniline?
The canonical SMILES for 3-bromo-2-(2-methoxyethylsulfonylmethyl)aniline is COCCS(=O)(=O)Cc1c(N)cccc1Br.
What is the InChIKey of 3-bromo-2-(2-methoxyethylsulfonylmethyl)aniline?
The InChIKey is IECHPXZZXNGWAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrNO3S/c1-15-5-6-16(13,14)7-8-9(11)3-2-4-10(8)12/h2-4H,5-7,12H2,1H3.
What are the key properties of 3-bromo-2-(2-methoxyethylsulfonylmethyl)aniline?
3-bromo-2-(2-methoxyethylsulfonylmethyl)aniline has a molecular weight of 308.20 g/mol, XLogP of 1.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-(2-methoxyethylsulfonylmethyl)aniline is sourced from PubChem (CID 43446209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).