3-bromo-5-[(4-methylsulfonylphenyl)sulfinylmethyl]aniline

C14H14BrNO3S2 — CID 103351423

IUPAC3-bromo-5-[(4-methylsulfonylphenyl)sulfinylmethyl]aniline
SMILESCS(=O)(=O)c1ccc(S(=O)Cc2cc(N)cc(Br)c2)cc1
InChIInChI=1S/C14H14BrNO3S2/c1-21(18,19)14-4-2-13(3-5-14)20(17)9-10-6-11(15)8-12(16)7-10/h2-8H,9,16H2,1H3
InChIKeyVUKOIGJPZJGUTR-UHFFFAOYSA-N
MW388.31 g/mol
LogP2.74
Rot. Bonds4

About 3-bromo-5-[(4-methylsulfonylphenyl)sulfinylmethyl]aniline

3-bromo-5-[(4-methylsulfonylphenyl)sulfinylmethyl]aniline (PubChem CID 103351423) has the molecular formula C14H14BrNO3S2 and a molecular weight of 388.31 g/mol. Its IUPAC name is 3-bromo-5-[(4-methylsulfonylphenyl)sulfinylmethyl]aniline.

Molecular Properties

Compound Name3-bromo-5-[(4-methylsulfonylphenyl)sulfinylmethyl]aniline
PubChem CID103351423
Molecular FormulaC14H14BrNO3S2
Molecular Weight388.31 g/mol
Exact Mass386.96
IUPAC Name3-bromo-5-[(4-methylsulfonylphenyl)sulfinylmethyl]aniline
SMILESCS(=O)(=O)c1ccc(S(=O)Cc2cc(N)cc(Br)c2)cc1
InChIInChI=1S/C14H14BrNO3S2/c1-21(18,19)14-4-2-13(3-5-14)20(17)9-10-6-11(15)8-12(16)7-10/h2-8H,9,16H2,1H3
InChIKeyVUKOIGJPZJGUTR-UHFFFAOYSA-N
XLogP2.74
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.31
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[(4-methylsulfonylphenyl)sulfinylmethyl]aniline?
The IUPAC name of 3-bromo-5-[(4-methylsulfonylphenyl)sulfinylmethyl]aniline (CID 103351423) is 3-bromo-5-[(4-methylsulfonylphenyl)sulfinylmethyl]aniline.
What is the SMILES notation for 3-bromo-5-[(4-methylsulfonylphenyl)sulfinylmethyl]aniline?
The canonical SMILES for 3-bromo-5-[(4-methylsulfonylphenyl)sulfinylmethyl]aniline is CS(=O)(=O)c1ccc(S(=O)Cc2cc(N)cc(Br)c2)cc1.
What is the InChIKey of 3-bromo-5-[(4-methylsulfonylphenyl)sulfinylmethyl]aniline?
The InChIKey is VUKOIGJPZJGUTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO3S2/c1-21(18,19)14-4-2-13(3-5-14)20(17)9-10-6-11(15)8-12(16)7-10/h2-8H,9,16H2,1H3.
What are the key properties of 3-bromo-5-[(4-methylsulfonylphenyl)sulfinylmethyl]aniline?
3-bromo-5-[(4-methylsulfonylphenyl)sulfinylmethyl]aniline has a molecular weight of 388.31 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[(4-methylsulfonylphenyl)sulfinylmethyl]aniline is sourced from PubChem (CID 103351423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).