5-bromo-2-[(3-methylcyclohexyl)sulfonylmethyl]aniline

C14H20BrNO2S — CID 114382136

IUPAC5-bromo-2-[(3-methylcyclohexyl)sulfonylmethyl]aniline
SMILESCC1CCCC(S(=O)(=O)Cc2ccc(Br)cc2N)C1
InChIInChI=1S/C14H20BrNO2S/c1-10-3-2-4-13(7-10)19(17,18)9-11-5-6-12(15)8-14(11)16/h5-6,8,10,13H,2-4,7,9,16H2,1H3
InChIKeyZUFWTMJKQIHIGI-UHFFFAOYSA-N
MW346.29 g/mol
LogP3.52
Rot. Bonds3

About 5-bromo-2-[(3-methylcyclohexyl)sulfonylmethyl]aniline

5-bromo-2-[(3-methylcyclohexyl)sulfonylmethyl]aniline (PubChem CID 114382136) has the molecular formula C14H20BrNO2S and a molecular weight of 346.29 g/mol. Its IUPAC name is 5-bromo-2-[(3-methylcyclohexyl)sulfonylmethyl]aniline.

Molecular Properties

Compound Name5-bromo-2-[(3-methylcyclohexyl)sulfonylmethyl]aniline
PubChem CID114382136
Molecular FormulaC14H20BrNO2S
Molecular Weight346.29 g/mol
Exact Mass345.04
IUPAC Name5-bromo-2-[(3-methylcyclohexyl)sulfonylmethyl]aniline
SMILESCC1CCCC(S(=O)(=O)Cc2ccc(Br)cc2N)C1
InChIInChI=1S/C14H20BrNO2S/c1-10-3-2-4-13(7-10)19(17,18)9-11-5-6-12(15)8-14(11)16/h5-6,8,10,13H,2-4,7,9,16H2,1H3
InChIKeyZUFWTMJKQIHIGI-UHFFFAOYSA-N
XLogP3.52
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.29
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(3-methylcyclohexyl)sulfonylmethyl]aniline?
The IUPAC name of 5-bromo-2-[(3-methylcyclohexyl)sulfonylmethyl]aniline (CID 114382136) is 5-bromo-2-[(3-methylcyclohexyl)sulfonylmethyl]aniline.
What is the SMILES notation for 5-bromo-2-[(3-methylcyclohexyl)sulfonylmethyl]aniline?
The canonical SMILES for 5-bromo-2-[(3-methylcyclohexyl)sulfonylmethyl]aniline is CC1CCCC(S(=O)(=O)Cc2ccc(Br)cc2N)C1.
What is the InChIKey of 5-bromo-2-[(3-methylcyclohexyl)sulfonylmethyl]aniline?
The InChIKey is ZUFWTMJKQIHIGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO2S/c1-10-3-2-4-13(7-10)19(17,18)9-11-5-6-12(15)8-14(11)16/h5-6,8,10,13H,2-4,7,9,16H2,1H3.
What are the key properties of 5-bromo-2-[(3-methylcyclohexyl)sulfonylmethyl]aniline?
5-bromo-2-[(3-methylcyclohexyl)sulfonylmethyl]aniline has a molecular weight of 346.29 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(3-methylcyclohexyl)sulfonylmethyl]aniline is sourced from PubChem (CID 114382136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).