3-bromo-2-[(3-chlorophenyl)sulfonylmethyl]aniline

C13H11BrClNO2S — CID 55101800

IUPAC3-bromo-2-[(3-chlorophenyl)sulfonylmethyl]aniline
SMILESNc1cccc(Br)c1CS(=O)(=O)c1cccc(Cl)c1
InChIInChI=1S/C13H11BrClNO2S/c14-12-5-2-6-13(16)11(12)8-19(17,18)10-4-1-3-9(15)7-10/h1-7H,8,16H2
InChIKeyPNQJGKIESWQMSF-UHFFFAOYSA-N
MW360.66 g/mol
LogP3.66
Rot. Bonds3

About 3-bromo-2-[(3-chlorophenyl)sulfonylmethyl]aniline

3-bromo-2-[(3-chlorophenyl)sulfonylmethyl]aniline (PubChem CID 55101800) has the molecular formula C13H11BrClNO2S and a molecular weight of 360.66 g/mol. Its IUPAC name is 3-bromo-2-[(3-chlorophenyl)sulfonylmethyl]aniline.

Molecular Properties

Compound Name3-bromo-2-[(3-chlorophenyl)sulfonylmethyl]aniline
PubChem CID55101800
Molecular FormulaC13H11BrClNO2S
Molecular Weight360.66 g/mol
Exact Mass358.94
IUPAC Name3-bromo-2-[(3-chlorophenyl)sulfonylmethyl]aniline
SMILESNc1cccc(Br)c1CS(=O)(=O)c1cccc(Cl)c1
InChIInChI=1S/C13H11BrClNO2S/c14-12-5-2-6-13(16)11(12)8-19(17,18)10-4-1-3-9(15)7-10/h1-7H,8,16H2
InChIKeyPNQJGKIESWQMSF-UHFFFAOYSA-N
XLogP3.66
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.66
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-2-[(4-bromophenyl)sulfonylmethyl]aniline
CID 43444090
5-bromo-2-[(3-chlorophenyl)sulfonylmethyl]aniline
CID 114382135
3-bromo-2-[(4-chlorophenyl)methylsulfonylmethyl]aniline
CID 114790690
3-bromo-5-[(3-chlorophenyl)sulfonylmethyl]aniline
CID 103351270
2-[(4-bromophenyl)sulfonylmethyl]-3-chloroaniline
CID 55241680
2-[2-(3-chlorophenyl)sulfonylethyl]aniline
CID 55101756
3-bromo-2-(propylsulfonylmethyl)aniline
CID 43444822
potassium 3-chlorobenzenesulfonamide
CID 19353487
3-(3-chlorophenyl)sulfonylpropan-1-amine
CID 28753143
5-[(3-bromophenyl)sulfonylmethyl]-2-chloroaniline
CID 62805338
3-bromo-2-(2-methoxyethylsulfonylmethyl)aniline
CID 43446209
4-[(3-chlorophenyl)sulfonylmethyl]benzoic acid
CID 62646802

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[(3-chlorophenyl)sulfonylmethyl]aniline?
The IUPAC name of 3-bromo-2-[(3-chlorophenyl)sulfonylmethyl]aniline (CID 55101800) is 3-bromo-2-[(3-chlorophenyl)sulfonylmethyl]aniline.
What is the SMILES notation for 3-bromo-2-[(3-chlorophenyl)sulfonylmethyl]aniline?
The canonical SMILES for 3-bromo-2-[(3-chlorophenyl)sulfonylmethyl]aniline is Nc1cccc(Br)c1CS(=O)(=O)c1cccc(Cl)c1.
What is the InChIKey of 3-bromo-2-[(3-chlorophenyl)sulfonylmethyl]aniline?
The InChIKey is PNQJGKIESWQMSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrClNO2S/c14-12-5-2-6-13(16)11(12)8-19(17,18)10-4-1-3-9(15)7-10/h1-7H,8,16H2.
What are the key properties of 3-bromo-2-[(3-chlorophenyl)sulfonylmethyl]aniline?
3-bromo-2-[(3-chlorophenyl)sulfonylmethyl]aniline has a molecular weight of 360.66 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[(3-chlorophenyl)sulfonylmethyl]aniline is sourced from PubChem (CID 55101800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).