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

C14H14BrNO3S — CID 43444077

IUPAC3-[(4-bromophenyl)sulfonylmethyl]-4-methoxyaniline
SMILESCOc1ccc(N)cc1CS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C14H14BrNO3S/c1-19-14-7-4-12(16)8-10(14)9-20(17,18)13-5-2-11(15)3-6-13/h2-8H,9,16H2,1H3
InChIKeyPPROWTBMXCSYKT-UHFFFAOYSA-N
MW356.24 g/mol
LogP3.01
Rot. Bonds4

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

3-[(4-bromophenyl)sulfonylmethyl]-4-methoxyaniline (PubChem CID 43444077) has the molecular formula C14H14BrNO3S and a molecular weight of 356.24 g/mol. Its IUPAC name is 3-[(4-bromophenyl)sulfonylmethyl]-4-methoxyaniline.

Molecular Properties

Compound Name3-[(4-bromophenyl)sulfonylmethyl]-4-methoxyaniline
PubChem CID43444077
Molecular FormulaC14H14BrNO3S
Molecular Weight356.24 g/mol
Exact Mass354.99
IUPAC Name3-[(4-bromophenyl)sulfonylmethyl]-4-methoxyaniline
SMILESCOc1ccc(N)cc1CS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C14H14BrNO3S/c1-19-14-7-4-12(16)8-10(14)9-20(17,18)13-5-2-11(15)3-6-13/h2-8H,9,16H2,1H3
InChIKeyPPROWTBMXCSYKT-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

3-[(3-bromophenyl)sulfonylmethyl]-4-methoxyaniline
CID 62805699
N-[(5-amino-2-methoxyphenyl)methyl]-4-bromobenzenesulfonamide
CID 61014555
4-methoxy-3-[(3-methoxyphenyl)sulfonylmethyl]aniline
CID 43444316
3-(tert-butylsulfonylmethyl)-4-methoxyaniline
CID 43444347
3-[(2-chlorophenyl)sulfonylmethyl]-4-methoxyaniline
CID 43444174
3-[(4-bromophenoxy)methyl]-4-methoxyaniline
CID 43134652
3-[(2,5-difluorophenyl)sulfonylmethyl]-4-methoxyaniline
CID 43519114
4-methoxy-3-(2-methylbutylsulfonylmethyl)aniline
CID 107751659
[3-[(4-chlorophenyl)sulfonylmethyl]-4-methoxyphenyl]methanamine
CID 64640596
2-[(5-bromo-2-methoxyphenyl)methylsulfonyl]-4-chloroaniline
CID 81174751
4-methoxy-3-[(2-methylphenyl)methylsulfonylmethyl]aniline
CID 62770354
4-methoxy-3-(3-methoxypropylsulfonylmethyl)aniline
CID 63855745

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromophenyl)sulfonylmethyl]-4-methoxyaniline?
The IUPAC name of 3-[(4-bromophenyl)sulfonylmethyl]-4-methoxyaniline (CID 43444077) is 3-[(4-bromophenyl)sulfonylmethyl]-4-methoxyaniline.
What is the SMILES notation for 3-[(4-bromophenyl)sulfonylmethyl]-4-methoxyaniline?
The canonical SMILES for 3-[(4-bromophenyl)sulfonylmethyl]-4-methoxyaniline is COc1ccc(N)cc1CS(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of 3-[(4-bromophenyl)sulfonylmethyl]-4-methoxyaniline?
The InChIKey is PPROWTBMXCSYKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO3S/c1-19-14-7-4-12(16)8-10(14)9-20(17,18)13-5-2-11(15)3-6-13/h2-8H,9,16H2,1H3.
What are the key properties of 3-[(4-bromophenyl)sulfonylmethyl]-4-methoxyaniline?
3-[(4-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-[(4-bromophenyl)sulfonylmethyl]-4-methoxyaniline is sourced from PubChem (CID 43444077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).