1-[(5-bromo-3-pyridinyl)sulfonyl]-3-ethylpiperidin-4-amine

C12H18BrN3O2S — CID 81456896

IUPAC1-[(5-bromo-3-pyridinyl)sulfonyl]-3-ethylpiperidin-4-amine
SMILESCCC1CN(S(=O)(=O)c2cncc(Br)c2)CCC1N
InChIInChI=1S/C12H18BrN3O2S/c1-2-9-8-16(4-3-12(9)14)19(17,18)11-5-10(13)6-15-7-11/h5-7,9,12H,2-4,8,14H2,1H3
InChIKeyLCFFUZYBKOPOBT-UHFFFAOYSA-N
MW348.27 g/mol
LogP1.59
Rot. Bonds3

About 1-[(5-bromo-3-pyridinyl)sulfonyl]-3-ethylpiperidin-4-amine

1-[(5-bromo-3-pyridinyl)sulfonyl]-3-ethylpiperidin-4-amine (PubChem CID 81456896) has the molecular formula C12H18BrN3O2S and a molecular weight of 348.27 g/mol. Its IUPAC name is 1-[(5-bromo-3-pyridinyl)sulfonyl]-3-ethylpiperidin-4-amine.

Molecular Properties

Compound Name1-[(5-bromo-3-pyridinyl)sulfonyl]-3-ethylpiperidin-4-amine
PubChem CID81456896
Molecular FormulaC12H18BrN3O2S
Molecular Weight348.27 g/mol
Exact Mass347.03
IUPAC Name1-[(5-bromo-3-pyridinyl)sulfonyl]-3-ethylpiperidin-4-amine
SMILESCCC1CN(S(=O)(=O)c2cncc(Br)c2)CCC1N
InChIInChI=1S/C12H18BrN3O2S/c1-2-9-8-16(4-3-12(9)14)19(17,18)11-5-10(13)6-15-7-11/h5-7,9,12H,2-4,8,14H2,1H3
InChIKeyLCFFUZYBKOPOBT-UHFFFAOYSA-N
XLogP1.59
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.27
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-3-pyridinyl)sulfonyl]-3-ethylpiperidin-4-amine?
The IUPAC name of 1-[(5-bromo-3-pyridinyl)sulfonyl]-3-ethylpiperidin-4-amine (CID 81456896) is 1-[(5-bromo-3-pyridinyl)sulfonyl]-3-ethylpiperidin-4-amine.
What is the SMILES notation for 1-[(5-bromo-3-pyridinyl)sulfonyl]-3-ethylpiperidin-4-amine?
The canonical SMILES for 1-[(5-bromo-3-pyridinyl)sulfonyl]-3-ethylpiperidin-4-amine is CCC1CN(S(=O)(=O)c2cncc(Br)c2)CCC1N.
What is the InChIKey of 1-[(5-bromo-3-pyridinyl)sulfonyl]-3-ethylpiperidin-4-amine?
The InChIKey is LCFFUZYBKOPOBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3O2S/c1-2-9-8-16(4-3-12(9)14)19(17,18)11-5-10(13)6-15-7-11/h5-7,9,12H,2-4,8,14H2,1H3.
What are the key properties of 1-[(5-bromo-3-pyridinyl)sulfonyl]-3-ethylpiperidin-4-amine?
1-[(5-bromo-3-pyridinyl)sulfonyl]-3-ethylpiperidin-4-amine has a molecular weight of 348.27 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-3-pyridinyl)sulfonyl]-3-ethylpiperidin-4-amine is sourced from PubChem (CID 81456896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).