3-(cyclohexylsulfonylmethyl)aniline

C13H19NO2S — CID 51889996

IUPAC3-(cyclohexylsulfonylmethyl)aniline
SMILESNc1cccc(CS(=O)(=O)C2CCCCC2)c1
InChIInChI=1S/C13H19NO2S/c14-12-6-4-5-11(9-12)10-17(15,16)13-7-2-1-3-8-13/h4-6,9,13H,1-3,7-8,10,14H2
InChIKeyDXBBPCZTCWVWCB-UHFFFAOYSA-N
MW253.37 g/mol
LogP2.52
Rot. Bonds3

About 3-(cyclohexylsulfonylmethyl)aniline

3-(cyclohexylsulfonylmethyl)aniline (PubChem CID 51889996) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is 3-(cyclohexylsulfonylmethyl)aniline.

Molecular Properties

Compound Name3-(cyclohexylsulfonylmethyl)aniline
PubChem CID51889996
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Name3-(cyclohexylsulfonylmethyl)aniline
SMILESNc1cccc(CS(=O)(=O)C2CCCCC2)c1
InChIInChI=1S/C13H19NO2S/c14-12-6-4-5-11(9-12)10-17(15,16)13-7-2-1-3-8-13/h4-6,9,13H,1-3,7-8,10,14H2
InChIKeyDXBBPCZTCWVWCB-UHFFFAOYSA-N
XLogP2.52
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 52.52
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 3-(cyclohexylsulfonylmethyl)aniline?
The IUPAC name of 3-(cyclohexylsulfonylmethyl)aniline (CID 51889996) is 3-(cyclohexylsulfonylmethyl)aniline.
What is the SMILES notation for 3-(cyclohexylsulfonylmethyl)aniline?
The canonical SMILES for 3-(cyclohexylsulfonylmethyl)aniline is Nc1cccc(CS(=O)(=O)C2CCCCC2)c1.
What is the InChIKey of 3-(cyclohexylsulfonylmethyl)aniline?
The InChIKey is DXBBPCZTCWVWCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c14-12-6-4-5-11(9-12)10-17(15,16)13-7-2-1-3-8-13/h4-6,9,13H,1-3,7-8,10,14H2.
What are the key properties of 3-(cyclohexylsulfonylmethyl)aniline?
3-(cyclohexylsulfonylmethyl)aniline has a molecular weight of 253.37 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexylsulfonylmethyl)aniline is sourced from PubChem (CID 51889996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).