4-(3-methylpiperidin-1-yl)sulfonylaniline

C12H18N2O2S — CID 3146105

IUPAC4-(3-methylpiperidin-1-yl)sulfonylaniline
SMILESCC1CCCN(S(=O)(=O)c2ccc(N)cc2)C1
InChIInChI=1S/C12H18N2O2S/c1-10-3-2-8-14(9-10)17(15,16)12-6-4-11(13)5-7-12/h4-7,10H,2-3,8-9,13H2,1H3
InChIKeyUSLQEPOHTJUPHK-UHFFFAOYSA-N
MW254.35 g/mol
LogP1.69
Rot. Bonds2

About 4-(3-methylpiperidin-1-yl)sulfonylaniline

4-(3-methylpiperidin-1-yl)sulfonylaniline (PubChem CID 3146105) has the molecular formula C12H18N2O2S and a molecular weight of 254.35 g/mol. Its IUPAC name is 4-(3-methylpiperidin-1-yl)sulfonylaniline.

Molecular Properties

Compound Name4-(3-methylpiperidin-1-yl)sulfonylaniline
PubChem CID3146105
Molecular FormulaC12H18N2O2S
Molecular Weight254.35 g/mol
Exact Mass254.11
IUPAC Name4-(3-methylpiperidin-1-yl)sulfonylaniline
SMILESCC1CCCN(S(=O)(=O)c2ccc(N)cc2)C1
InChIInChI=1S/C12H18N2O2S/c1-10-3-2-8-14(9-10)17(15,16)12-6-4-11(13)5-7-12/h4-7,10H,2-3,8-9,13H2,1H3
InChIKeyUSLQEPOHTJUPHK-UHFFFAOYSA-N
XLogP1.69
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 51.69
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 4-(3-methylpiperidin-1-yl)sulfonylaniline?
The IUPAC name of 4-(3-methylpiperidin-1-yl)sulfonylaniline (CID 3146105) is 4-(3-methylpiperidin-1-yl)sulfonylaniline.
What is the SMILES notation for 4-(3-methylpiperidin-1-yl)sulfonylaniline?
The canonical SMILES for 4-(3-methylpiperidin-1-yl)sulfonylaniline is CC1CCCN(S(=O)(=O)c2ccc(N)cc2)C1.
What is the InChIKey of 4-(3-methylpiperidin-1-yl)sulfonylaniline?
The InChIKey is USLQEPOHTJUPHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S/c1-10-3-2-8-14(9-10)17(15,16)12-6-4-11(13)5-7-12/h4-7,10H,2-3,8-9,13H2,1H3.
What are the key properties of 4-(3-methylpiperidin-1-yl)sulfonylaniline?
4-(3-methylpiperidin-1-yl)sulfonylaniline has a molecular weight of 254.35 g/mol, XLogP of 1.69, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylpiperidin-1-yl)sulfonylaniline is sourced from PubChem (CID 3146105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).