4-bromo-3-methyl-1-propan-2-ylsulfonylpiperidine

C9H18BrNO2S — CID 114683726

IUPAC4-bromo-3-methyl-1-propan-2-ylsulfonylpiperidine
SMILESCC1CN(S(=O)(=O)C(C)C)CCC1Br
InChIInChI=1S/C9H18BrNO2S/c1-7(2)14(12,13)11-5-4-9(10)8(3)6-11/h7-9H,4-6H2,1-3H3
InChIKeyIOJCDNWSYKUQOU-UHFFFAOYSA-N
MW284.22 g/mol
LogP1.83
Rot. Bonds2

About 4-bromo-3-methyl-1-propan-2-ylsulfonylpiperidine

4-bromo-3-methyl-1-propan-2-ylsulfonylpiperidine (PubChem CID 114683726) has the molecular formula C9H18BrNO2S and a molecular weight of 284.22 g/mol. Its IUPAC name is 4-bromo-3-methyl-1-propan-2-ylsulfonylpiperidine.

Molecular Properties

Compound Name4-bromo-3-methyl-1-propan-2-ylsulfonylpiperidine
PubChem CID114683726
Molecular FormulaC9H18BrNO2S
Molecular Weight284.22 g/mol
Exact Mass283.02
IUPAC Name4-bromo-3-methyl-1-propan-2-ylsulfonylpiperidine
SMILESCC1CN(S(=O)(=O)C(C)C)CCC1Br
InChIInChI=1S/C9H18BrNO2S/c1-7(2)14(12,13)11-5-4-9(10)8(3)6-11/h7-9H,4-6H2,1-3H3
InChIKeyIOJCDNWSYKUQOU-UHFFFAOYSA-N
XLogP1.83
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.22
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3,4-dimethyl-1-propan-2-ylsulfonylpiperidine
CID 177325459
(3-methyl-1-propan-2-ylsulfonylpiperidin-4-yl)methanamine
CID 165476115
4-bromo-1-(2,2-dimethylpropylsulfonyl)-3-methylpiperidine
CID 114683775
4-bromo-1-cyclohexylsulfonyl-3-methylpiperidine
CID 114683695
4-bromo-3-methyl-1-(methylsulfonylmethylsulfonyl)piperidine
CID 114683761
4-bromo-1-(4-bromophenyl)sulfonyl-3-methylpiperidine
CID 114683729
(1-propan-2-ylsulfonylpyrrolidin-3-yl)methanamine
CID 62064103
3-methyl-1-propan-2-ylsulfonylazetidine
CID 59266025
4-bromo-1-(2-ethoxyethylsulfonyl)-3-methylpiperidine
CID 114683697
2-methyl-4-propan-2-ylsulfonylmorpholine
CID 61355181
4-bromo-3-methyl-1-(3-methylphenyl)sulfonylpiperidine
CID 114683757
5-(4-bromo-3-methylpiperidin-1-yl)sulfonyl-2-methyl-1,3-thiazole
CID 103416177

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-methyl-1-propan-2-ylsulfonylpiperidine?
The IUPAC name of 4-bromo-3-methyl-1-propan-2-ylsulfonylpiperidine (CID 114683726) is 4-bromo-3-methyl-1-propan-2-ylsulfonylpiperidine.
What is the SMILES notation for 4-bromo-3-methyl-1-propan-2-ylsulfonylpiperidine?
The canonical SMILES for 4-bromo-3-methyl-1-propan-2-ylsulfonylpiperidine is CC1CN(S(=O)(=O)C(C)C)CCC1Br.
What is the InChIKey of 4-bromo-3-methyl-1-propan-2-ylsulfonylpiperidine?
The InChIKey is IOJCDNWSYKUQOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18BrNO2S/c1-7(2)14(12,13)11-5-4-9(10)8(3)6-11/h7-9H,4-6H2,1-3H3.
What are the key properties of 4-bromo-3-methyl-1-propan-2-ylsulfonylpiperidine?
4-bromo-3-methyl-1-propan-2-ylsulfonylpiperidine has a molecular weight of 284.22 g/mol, XLogP of 1.83, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-methyl-1-propan-2-ylsulfonylpiperidine is sourced from PubChem (CID 114683726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).