2-(2-bicyclo[2.2.1]heptanylsulfonyl)-3-chloroaniline

C13H16ClNO2S — CID 114247039

IUPAC2-(2-bicyclo[2.2.1]heptanylsulfonyl)-3-chloroaniline
SMILESNc1cccc(Cl)c1S(=O)(=O)C1CC2CCC1C2
InChIInChI=1S/C13H16ClNO2S/c14-10-2-1-3-11(15)13(10)18(16,17)12-7-8-4-5-9(12)6-8/h1-3,8-9,12H,4-7,15H2
InChIKeyYZARHGJSJVJTII-UHFFFAOYSA-N
MW285.80 g/mol
LogP2.88
Rot. Bonds2

About 2-(2-bicyclo[2.2.1]heptanylsulfonyl)-3-chloroaniline

2-(2-bicyclo[2.2.1]heptanylsulfonyl)-3-chloroaniline (PubChem CID 114247039) has the molecular formula C13H16ClNO2S and a molecular weight of 285.80 g/mol. Its IUPAC name is 2-(2-bicyclo[2.2.1]heptanylsulfonyl)-3-chloroaniline.

Molecular Properties

Compound Name2-(2-bicyclo[2.2.1]heptanylsulfonyl)-3-chloroaniline
PubChem CID114247039
Molecular FormulaC13H16ClNO2S
Molecular Weight285.80 g/mol
Exact Mass285.06
IUPAC Name2-(2-bicyclo[2.2.1]heptanylsulfonyl)-3-chloroaniline
SMILESNc1cccc(Cl)c1S(=O)(=O)C1CC2CCC1C2
InChIInChI=1S/C13H16ClNO2S/c14-10-2-1-3-11(15)13(10)18(16,17)12-7-8-4-5-9(12)6-8/h1-3,8-9,12H,4-7,15H2
InChIKeyYZARHGJSJVJTII-UHFFFAOYSA-N
XLogP2.88
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.80
LogP ≤ 52.88
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 2-(2-bicyclo[2.2.1]heptanylsulfonyl)-3-chloroaniline?
The IUPAC name of 2-(2-bicyclo[2.2.1]heptanylsulfonyl)-3-chloroaniline (CID 114247039) is 2-(2-bicyclo[2.2.1]heptanylsulfonyl)-3-chloroaniline.
What is the SMILES notation for 2-(2-bicyclo[2.2.1]heptanylsulfonyl)-3-chloroaniline?
The canonical SMILES for 2-(2-bicyclo[2.2.1]heptanylsulfonyl)-3-chloroaniline is Nc1cccc(Cl)c1S(=O)(=O)C1CC2CCC1C2.
What is the InChIKey of 2-(2-bicyclo[2.2.1]heptanylsulfonyl)-3-chloroaniline?
The InChIKey is YZARHGJSJVJTII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO2S/c14-10-2-1-3-11(15)13(10)18(16,17)12-7-8-4-5-9(12)6-8/h1-3,8-9,12H,4-7,15H2.
What are the key properties of 2-(2-bicyclo[2.2.1]heptanylsulfonyl)-3-chloroaniline?
2-(2-bicyclo[2.2.1]heptanylsulfonyl)-3-chloroaniline has a molecular weight of 285.80 g/mol, XLogP of 2.88, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bicyclo[2.2.1]heptanylsulfonyl)-3-chloroaniline is sourced from PubChem (CID 114247039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).