N-(2-bromocyclohexyl)-N-methyl-2-methylsulfonylpropanamide

C11H20BrNO3S — CID 102638294

IUPACN-(2-bromocyclohexyl)-N-methyl-2-methylsulfonylpropanamide
SMILESCC(C(=O)N(C)C1CCCCC1Br)S(C)(=O)=O
InChIInChI=1S/C11H20BrNO3S/c1-8(17(3,15)16)11(14)13(2)10-7-5-4-6-9(10)12/h8-10H,4-7H2,1-3H3
InChIKeyKLNAVCYIKQARSP-UHFFFAOYSA-N
MW326.26 g/mol
LogP1.58
Rot. Bonds3

About N-(2-bromocyclohexyl)-N-methyl-2-methylsulfonylpropanamide

N-(2-bromocyclohexyl)-N-methyl-2-methylsulfonylpropanamide (PubChem CID 102638294) has the molecular formula C11H20BrNO3S and a molecular weight of 326.26 g/mol. Its IUPAC name is N-(2-bromocyclohexyl)-N-methyl-2-methylsulfonylpropanamide.

Molecular Properties

Compound NameN-(2-bromocyclohexyl)-N-methyl-2-methylsulfonylpropanamide
PubChem CID102638294
Molecular FormulaC11H20BrNO3S
Molecular Weight326.26 g/mol
Exact Mass325.03
IUPAC NameN-(2-bromocyclohexyl)-N-methyl-2-methylsulfonylpropanamide
SMILESCC(C(=O)N(C)C1CCCCC1Br)S(C)(=O)=O
InChIInChI=1S/C11H20BrNO3S/c1-8(17(3,15)16)11(14)13(2)10-7-5-4-6-9(10)12/h8-10H,4-7H2,1-3H3
InChIKeyKLNAVCYIKQARSP-UHFFFAOYSA-N
XLogP1.58
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.26
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-bromocyclohexyl)-N-methyl-2-methylsulfonylpropanamide?
The IUPAC name of N-(2-bromocyclohexyl)-N-methyl-2-methylsulfonylpropanamide (CID 102638294) is N-(2-bromocyclohexyl)-N-methyl-2-methylsulfonylpropanamide.
What is the SMILES notation for N-(2-bromocyclohexyl)-N-methyl-2-methylsulfonylpropanamide?
The canonical SMILES for N-(2-bromocyclohexyl)-N-methyl-2-methylsulfonylpropanamide is CC(C(=O)N(C)C1CCCCC1Br)S(C)(=O)=O.
What is the InChIKey of N-(2-bromocyclohexyl)-N-methyl-2-methylsulfonylpropanamide?
The InChIKey is KLNAVCYIKQARSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20BrNO3S/c1-8(17(3,15)16)11(14)13(2)10-7-5-4-6-9(10)12/h8-10H,4-7H2,1-3H3.
What are the key properties of N-(2-bromocyclohexyl)-N-methyl-2-methylsulfonylpropanamide?
N-(2-bromocyclohexyl)-N-methyl-2-methylsulfonylpropanamide has a molecular weight of 326.26 g/mol, XLogP of 1.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromocyclohexyl)-N-methyl-2-methylsulfonylpropanamide is sourced from PubChem (CID 102638294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).