3-[(3-bromophenyl)sulfonylmethyl]-4-methoxyaniline

C14H14BrNO3S — CID 62805699

IUPAC3-[(3-bromophenyl)sulfonylmethyl]-4-methoxyaniline
SMILESCOc1ccc(N)cc1CS(=O)(=O)c1cccc(Br)c1
InChIInChI=1S/C14H14BrNO3S/c1-19-14-6-5-12(16)7-10(14)9-20(17,18)13-4-2-3-11(15)8-13/h2-8H,9,16H2,1H3
InChIKeyJGPLOCGPHJWHOH-UHFFFAOYSA-N
MW356.24 g/mol
LogP3.01
Rot. Bonds4

About 3-[(3-bromophenyl)sulfonylmethyl]-4-methoxyaniline

3-[(3-bromophenyl)sulfonylmethyl]-4-methoxyaniline (PubChem CID 62805699) has the molecular formula C14H14BrNO3S and a molecular weight of 356.24 g/mol. Its IUPAC name is 3-[(3-bromophenyl)sulfonylmethyl]-4-methoxyaniline.

Molecular Properties

Compound Name3-[(3-bromophenyl)sulfonylmethyl]-4-methoxyaniline
PubChem CID62805699
Molecular FormulaC14H14BrNO3S
Molecular Weight356.24 g/mol
Exact Mass354.99
IUPAC Name3-[(3-bromophenyl)sulfonylmethyl]-4-methoxyaniline
SMILESCOc1ccc(N)cc1CS(=O)(=O)c1cccc(Br)c1
InChIInChI=1S/C14H14BrNO3S/c1-19-14-6-5-12(16)7-10(14)9-20(17,18)13-4-2-3-11(15)8-13/h2-8H,9,16H2,1H3
InChIKeyJGPLOCGPHJWHOH-UHFFFAOYSA-N
XLogP3.01
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.24
LogP ≤ 53.01
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

4-methoxy-3-[(3-methoxyphenyl)sulfonylmethyl]aniline
CID 43444316
3-[(4-bromophenyl)sulfonylmethyl]-4-methoxyaniline
CID 43444077
3-[(2-chlorophenyl)sulfonylmethyl]-4-methoxyaniline
CID 43444174
2-[(3-bromophenyl)sulfonylmethyl]-4-fluoroaniline
CID 55119579
3-(tert-butylsulfonylmethyl)-4-methoxyaniline
CID 43444347
4-methoxy-3-[(2-methylphenyl)methylsulfonylmethyl]aniline
CID 62770354
N-[(5-amino-2-methoxyphenyl)methyl]-4-bromobenzenesulfonamide
CID 61014555
3-[(2,5-difluorophenyl)sulfonylmethyl]-4-methoxyaniline
CID 43519114
4-[3-(3-bromophenyl)sulfonylpropoxy]aniline
CID 62805519
4-methoxy-3-(2-methylbutylsulfonylmethyl)aniline
CID 107751659
[4-[(3-bromophenyl)sulfonylmethyl]-3-methylphenyl]methanamine
CID 114486162
2-[(5-bromo-2-methoxyphenyl)methylsulfonyl]-4-chloroaniline
CID 81174751

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromophenyl)sulfonylmethyl]-4-methoxyaniline?
The IUPAC name of 3-[(3-bromophenyl)sulfonylmethyl]-4-methoxyaniline (CID 62805699) is 3-[(3-bromophenyl)sulfonylmethyl]-4-methoxyaniline.
What is the SMILES notation for 3-[(3-bromophenyl)sulfonylmethyl]-4-methoxyaniline?
The canonical SMILES for 3-[(3-bromophenyl)sulfonylmethyl]-4-methoxyaniline is COc1ccc(N)cc1CS(=O)(=O)c1cccc(Br)c1.
What is the InChIKey of 3-[(3-bromophenyl)sulfonylmethyl]-4-methoxyaniline?
The InChIKey is JGPLOCGPHJWHOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO3S/c1-19-14-6-5-12(16)7-10(14)9-20(17,18)13-4-2-3-11(15)8-13/h2-8H,9,16H2,1H3.
What are the key properties of 3-[(3-bromophenyl)sulfonylmethyl]-4-methoxyaniline?
3-[(3-bromophenyl)sulfonylmethyl]-4-methoxyaniline has a molecular weight of 356.24 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromophenyl)sulfonylmethyl]-4-methoxyaniline is sourced from PubChem (CID 62805699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).