2-bromo-N-(1-ethylsulfonylpiperidin-4-yl)-3-methylbutanamide

C12H23BrN2O3S — CID 61251555

IUPAC2-bromo-N-(1-ethylsulfonylpiperidin-4-yl)-3-methylbutanamide
SMILESCCS(=O)(=O)N1CCC(NC(=O)C(Br)C(C)C)CC1
InChIInChI=1S/C12H23BrN2O3S/c1-4-19(17,18)15-7-5-10(6-8-15)14-12(16)11(13)9(2)3/h9-11H,4-8H2,1-3H3,(H,14,16)
InChIKeyNAMOFZUALYPYIA-UHFFFAOYSA-N
MW355.30 g/mol
LogP1.34
Rot. Bonds5

About 2-bromo-N-(1-ethylsulfonylpiperidin-4-yl)-3-methylbutanamide

2-bromo-N-(1-ethylsulfonylpiperidin-4-yl)-3-methylbutanamide (PubChem CID 61251555) has the molecular formula C12H23BrN2O3S and a molecular weight of 355.30 g/mol. Its IUPAC name is 2-bromo-N-(1-ethylsulfonylpiperidin-4-yl)-3-methylbutanamide.

Molecular Properties

Compound Name2-bromo-N-(1-ethylsulfonylpiperidin-4-yl)-3-methylbutanamide
PubChem CID61251555
Molecular FormulaC12H23BrN2O3S
Molecular Weight355.30 g/mol
Exact Mass354.06
IUPAC Name2-bromo-N-(1-ethylsulfonylpiperidin-4-yl)-3-methylbutanamide
SMILESCCS(=O)(=O)N1CCC(NC(=O)C(Br)C(C)C)CC1
InChIInChI=1S/C12H23BrN2O3S/c1-4-19(17,18)15-7-5-10(6-8-15)14-12(16)11(13)9(2)3/h9-11H,4-8H2,1-3H3,(H,14,16)
InChIKeyNAMOFZUALYPYIA-UHFFFAOYSA-N
XLogP1.34
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.30
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-bromo-3-methyl-N-(1-propan-2-ylpiperidin-4-yl)butanamide
CID 43700528
2-bromo-N-(1-propylsulfonylpiperidin-4-yl)butanamide
CID 62854305
2-amino-N-(1-ethylsulfonylpiperidin-4-yl)-3-methylpentanamide
CID 61274117
2-chloro-N-(1-propylsulfonylpiperidin-4-yl)propanamide
CID 43696323
(2S)-2-bromo-N-cycloheptyl-3-methylbutanamide
CID 93300412
(2R)-2-amino-N-[1-(2-methylpropylsulfonyl)piperidin-4-yl]propanamide
CID 120874179
N-[1-(2-chloroethylsulfonyl)piperidin-4-yl]-2-methylpropanamide
CID 107651086
(2S)-2-amino-3,3-dimethyl-N-(1-propylsulfonylpiperidin-4-yl)butanamide
CID 61154783
2-(cyclopropylamino)-N-(1-ethylsulfonylpiperidin-4-yl)acetamide
CID 61274504
N-(1-ethylsulfonylpiperidin-4-yl)-4-(propan-2-ylamino)butanamide
CID 61275650
5-[(1-ethylsulfonylpiperidin-4-yl)amino]-5-oxopentanoic acid
CID 60942022
2-amino-N-(1-ethylsulfonylpiperidin-4-yl)-2-phenylacetamide
CID 119278332

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(1-ethylsulfonylpiperidin-4-yl)-3-methylbutanamide?
The IUPAC name of 2-bromo-N-(1-ethylsulfonylpiperidin-4-yl)-3-methylbutanamide (CID 61251555) is 2-bromo-N-(1-ethylsulfonylpiperidin-4-yl)-3-methylbutanamide.
What is the SMILES notation for 2-bromo-N-(1-ethylsulfonylpiperidin-4-yl)-3-methylbutanamide?
The canonical SMILES for 2-bromo-N-(1-ethylsulfonylpiperidin-4-yl)-3-methylbutanamide is CCS(=O)(=O)N1CCC(NC(=O)C(Br)C(C)C)CC1.
What is the InChIKey of 2-bromo-N-(1-ethylsulfonylpiperidin-4-yl)-3-methylbutanamide?
The InChIKey is NAMOFZUALYPYIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23BrN2O3S/c1-4-19(17,18)15-7-5-10(6-8-15)14-12(16)11(13)9(2)3/h9-11H,4-8H2,1-3H3,(H,14,16).
What are the key properties of 2-bromo-N-(1-ethylsulfonylpiperidin-4-yl)-3-methylbutanamide?
2-bromo-N-(1-ethylsulfonylpiperidin-4-yl)-3-methylbutanamide has a molecular weight of 355.30 g/mol, XLogP of 1.34, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(1-ethylsulfonylpiperidin-4-yl)-3-methylbutanamide is sourced from PubChem (CID 61251555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).