4-bromo-3-[4-(methoxymethyl)piperidin-1-yl]sulfonylaniline

C13H19BrN2O3S — CID 65206653

IUPAC4-bromo-3-[4-(methoxymethyl)piperidin-1-yl]sulfonylaniline
SMILESCOCC1CCN(S(=O)(=O)c2cc(N)ccc2Br)CC1
InChIInChI=1S/C13H19BrN2O3S/c1-19-9-10-4-6-16(7-5-10)20(17,18)13-8-11(15)2-3-12(13)14/h2-3,8,10H,4-7,9,15H2,1H3
InChIKeyHDZQRRJJYIYCHO-UHFFFAOYSA-N
MW363.28 g/mol
LogP2.08
Rot. Bonds4

About 4-bromo-3-[4-(methoxymethyl)piperidin-1-yl]sulfonylaniline

4-bromo-3-[4-(methoxymethyl)piperidin-1-yl]sulfonylaniline (PubChem CID 65206653) has the molecular formula C13H19BrN2O3S and a molecular weight of 363.28 g/mol. Its IUPAC name is 4-bromo-3-[4-(methoxymethyl)piperidin-1-yl]sulfonylaniline.

Molecular Properties

Compound Name4-bromo-3-[4-(methoxymethyl)piperidin-1-yl]sulfonylaniline
PubChem CID65206653
Molecular FormulaC13H19BrN2O3S
Molecular Weight363.28 g/mol
Exact Mass362.03
IUPAC Name4-bromo-3-[4-(methoxymethyl)piperidin-1-yl]sulfonylaniline
SMILESCOCC1CCN(S(=O)(=O)c2cc(N)ccc2Br)CC1
InChIInChI=1S/C13H19BrN2O3S/c1-19-9-10-4-6-16(7-5-10)20(17,18)13-8-11(15)2-3-12(13)14/h2-3,8,10H,4-7,9,15H2,1H3
InChIKeyHDZQRRJJYIYCHO-UHFFFAOYSA-N
XLogP2.08
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.28
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-bromo-3-[4-(methoxymethyl)piperidin-1-yl]sulfonylaniline?
The IUPAC name of 4-bromo-3-[4-(methoxymethyl)piperidin-1-yl]sulfonylaniline (CID 65206653) is 4-bromo-3-[4-(methoxymethyl)piperidin-1-yl]sulfonylaniline.
What is the SMILES notation for 4-bromo-3-[4-(methoxymethyl)piperidin-1-yl]sulfonylaniline?
The canonical SMILES for 4-bromo-3-[4-(methoxymethyl)piperidin-1-yl]sulfonylaniline is COCC1CCN(S(=O)(=O)c2cc(N)ccc2Br)CC1.
What is the InChIKey of 4-bromo-3-[4-(methoxymethyl)piperidin-1-yl]sulfonylaniline?
The InChIKey is HDZQRRJJYIYCHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O3S/c1-19-9-10-4-6-16(7-5-10)20(17,18)13-8-11(15)2-3-12(13)14/h2-3,8,10H,4-7,9,15H2,1H3.
What are the key properties of 4-bromo-3-[4-(methoxymethyl)piperidin-1-yl]sulfonylaniline?
4-bromo-3-[4-(methoxymethyl)piperidin-1-yl]sulfonylaniline has a molecular weight of 363.28 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[4-(methoxymethyl)piperidin-1-yl]sulfonylaniline is sourced from PubChem (CID 65206653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).