5-bromo-2-(cyclopentylsulfonylmethyl)aniline

C12H16BrNO2S — CID 114382140

IUPAC5-bromo-2-(cyclopentylsulfonylmethyl)aniline
SMILESNc1cc(Br)ccc1CS(=O)(=O)C1CCCC1
InChIInChI=1S/C12H16BrNO2S/c13-10-6-5-9(12(14)7-10)8-17(15,16)11-3-1-2-4-11/h5-7,11H,1-4,8,14H2
InChIKeyOXZQJTJPHNJIQD-UHFFFAOYSA-N
MW318.24 g/mol
LogP2.89
Rot. Bonds3

About 5-bromo-2-(cyclopentylsulfonylmethyl)aniline

5-bromo-2-(cyclopentylsulfonylmethyl)aniline (PubChem CID 114382140) has the molecular formula C12H16BrNO2S and a molecular weight of 318.24 g/mol. Its IUPAC name is 5-bromo-2-(cyclopentylsulfonylmethyl)aniline.

Molecular Properties

Compound Name5-bromo-2-(cyclopentylsulfonylmethyl)aniline
PubChem CID114382140
Molecular FormulaC12H16BrNO2S
Molecular Weight318.24 g/mol
Exact Mass317.01
IUPAC Name5-bromo-2-(cyclopentylsulfonylmethyl)aniline
SMILESNc1cc(Br)ccc1CS(=O)(=O)C1CCCC1
InChIInChI=1S/C12H16BrNO2S/c13-10-6-5-9(12(14)7-10)8-17(15,16)11-3-1-2-4-11/h5-7,11H,1-4,8,14H2
InChIKeyOXZQJTJPHNJIQD-UHFFFAOYSA-N
XLogP2.89
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.24
LogP ≤ 52.89
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

5-bromo-2-[(3-methylcyclohexyl)sulfonylmethyl]aniline
CID 114382136
5-bromo-2-(methylsulfonylmethyl)aniline
CID 58656521
5-bromo-2-cyclopentylsulfonylaniline
CID 81185345
5-bromo-2-(cyclopropylmethyl)aniline
CID 105483648
[2-(cyclopentylsulfonylmethyl)phenyl]methanamine
CID 64696628
N-(2-amino-4-bromophenyl)-N-methylcyclopentanesulfonamide
CID 114088427
1-bromo-3-(cyclopropylsulfonylmethyl)benzene
CID 163343010
[3-(cyclohexylsulfonylmethyl)-4-fluorophenyl]methanamine
CID 64696603
5-bromo-2-[(3-chlorophenyl)sulfonylmethyl]aniline
CID 114382135
2-[2-(cyclopentylsulfonylmethyl)phenyl]acetic acid
CID 113314460
4-(cyclohexylsulfonylmethyl)-3-methylbenzonitrile
CID 114486064
N-(3-amino-4-ethylphenyl)cyclohexanesulfonamide
CID 61065811

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(cyclopentylsulfonylmethyl)aniline?
The IUPAC name of 5-bromo-2-(cyclopentylsulfonylmethyl)aniline (CID 114382140) is 5-bromo-2-(cyclopentylsulfonylmethyl)aniline.
What is the SMILES notation for 5-bromo-2-(cyclopentylsulfonylmethyl)aniline?
The canonical SMILES for 5-bromo-2-(cyclopentylsulfonylmethyl)aniline is Nc1cc(Br)ccc1CS(=O)(=O)C1CCCC1.
What is the InChIKey of 5-bromo-2-(cyclopentylsulfonylmethyl)aniline?
The InChIKey is OXZQJTJPHNJIQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2S/c13-10-6-5-9(12(14)7-10)8-17(15,16)11-3-1-2-4-11/h5-7,11H,1-4,8,14H2.
What are the key properties of 5-bromo-2-(cyclopentylsulfonylmethyl)aniline?
5-bromo-2-(cyclopentylsulfonylmethyl)aniline has a molecular weight of 318.24 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(cyclopentylsulfonylmethyl)aniline is sourced from PubChem (CID 114382140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).