2-[(4-bromophenyl)sulfonylmethyl]-3-chloroaniline

C13H11BrClNO2S — CID 55241680

IUPAC2-[(4-bromophenyl)sulfonylmethyl]-3-chloroaniline
SMILESNc1cccc(Cl)c1CS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C13H11BrClNO2S/c14-9-4-6-10(7-5-9)19(17,18)8-11-12(15)2-1-3-13(11)16/h1-7H,8,16H2
InChIKeySZYTZMAJFUIEIH-UHFFFAOYSA-N
MW360.66 g/mol
LogP3.66
Rot. Bonds3

About 2-[(4-bromophenyl)sulfonylmethyl]-3-chloroaniline

2-[(4-bromophenyl)sulfonylmethyl]-3-chloroaniline (PubChem CID 55241680) has the molecular formula C13H11BrClNO2S and a molecular weight of 360.66 g/mol. Its IUPAC name is 2-[(4-bromophenyl)sulfonylmethyl]-3-chloroaniline.

Molecular Properties

Compound Name2-[(4-bromophenyl)sulfonylmethyl]-3-chloroaniline
PubChem CID55241680
Molecular FormulaC13H11BrClNO2S
Molecular Weight360.66 g/mol
Exact Mass358.94
IUPAC Name2-[(4-bromophenyl)sulfonylmethyl]-3-chloroaniline
SMILESNc1cccc(Cl)c1CS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C13H11BrClNO2S/c14-9-4-6-10(7-5-9)19(17,18)8-11-12(15)2-1-3-13(11)16/h1-7H,8,16H2
InChIKeySZYTZMAJFUIEIH-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
3-chloro-2-[(4-propan-2-ylphenyl)sulfonylmethyl]aniline
CID 63747178
3-bromo-2-[(3-chlorophenyl)sulfonylmethyl]aniline
CID 55101800
3-chloro-2-(2-methylpropylsulfonylmethyl)aniline
CID 63745299
3-chloro-2-(2-methylsulfonylethylsulfonylmethyl)aniline
CID 55242259
2-[[(4-bromophenyl)methyl-methylamino]methyl]-3-chloroaniline
CID 63745066
2-(benzenesulfonylmethyl)-1-chloro-3-nitrobenzene
CID 13256980
2-[(2-chloro-6-nitrophenyl)methylsulfonyl]aniline
CID 63747540
4-chloro-2-[(2,6-dichlorophenyl)methylsulfonyl]aniline
CID 81180514
4-bromo-1-[(4-chlorophenyl)sulfonylmethyl]-2-fluorobenzene
CID 604533
3-chloro-2-(fluoromethyl)aniline
CID 70612781
1-chloro-2-[(4-fluorophenyl)sulfonylmethyl]-3-nitrobenzene
CID 64717747

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)sulfonylmethyl]-3-chloroaniline?
The IUPAC name of 2-[(4-bromophenyl)sulfonylmethyl]-3-chloroaniline (CID 55241680) is 2-[(4-bromophenyl)sulfonylmethyl]-3-chloroaniline.
What is the SMILES notation for 2-[(4-bromophenyl)sulfonylmethyl]-3-chloroaniline?
The canonical SMILES for 2-[(4-bromophenyl)sulfonylmethyl]-3-chloroaniline is Nc1cccc(Cl)c1CS(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of 2-[(4-bromophenyl)sulfonylmethyl]-3-chloroaniline?
The InChIKey is SZYTZMAJFUIEIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrClNO2S/c14-9-4-6-10(7-5-9)19(17,18)8-11-12(15)2-1-3-13(11)16/h1-7H,8,16H2.
What are the key properties of 2-[(4-bromophenyl)sulfonylmethyl]-3-chloroaniline?
2-[(4-bromophenyl)sulfonylmethyl]-3-chloroaniline 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 2-[(4-bromophenyl)sulfonylmethyl]-3-chloroaniline is sourced from PubChem (CID 55241680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).