N-[1-(bromomethyl)cyclopentyl]-2-methylsulfonylpropanamide

C10H18BrNO3S — CID 104522407

IUPACN-[1-(bromomethyl)cyclopentyl]-2-methylsulfonylpropanamide
SMILESCC(C(=O)NC1(CBr)CCCC1)S(C)(=O)=O
InChIInChI=1S/C10H18BrNO3S/c1-8(16(2,14)15)9(13)12-10(7-11)5-3-4-6-10/h8H,3-7H2,1-2H3,(H,12,13)
InChIKeyYVHPVAJCAKHKAS-UHFFFAOYSA-N
MW312.23 g/mol
LogP1.24
Rot. Bonds4

About N-[1-(bromomethyl)cyclopentyl]-2-methylsulfonylpropanamide

N-[1-(bromomethyl)cyclopentyl]-2-methylsulfonylpropanamide (PubChem CID 104522407) has the molecular formula C10H18BrNO3S and a molecular weight of 312.23 g/mol. Its IUPAC name is N-[1-(bromomethyl)cyclopentyl]-2-methylsulfonylpropanamide.

Molecular Properties

Compound NameN-[1-(bromomethyl)cyclopentyl]-2-methylsulfonylpropanamide
PubChem CID104522407
Molecular FormulaC10H18BrNO3S
Molecular Weight312.23 g/mol
Exact Mass311.02
IUPAC NameN-[1-(bromomethyl)cyclopentyl]-2-methylsulfonylpropanamide
SMILESCC(C(=O)NC1(CBr)CCCC1)S(C)(=O)=O
InChIInChI=1S/C10H18BrNO3S/c1-8(16(2,14)15)9(13)12-10(7-11)5-3-4-6-10/h8H,3-7H2,1-2H3,(H,12,13)
InChIKeyYVHPVAJCAKHKAS-UHFFFAOYSA-N
XLogP1.24
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.23
LogP ≤ 51.24
H-Bond Donors ≤ 51
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-[1-(bromomethyl)cyclopentyl]-2-methylsulfonylpropanamide?
The IUPAC name of N-[1-(bromomethyl)cyclopentyl]-2-methylsulfonylpropanamide (CID 104522407) is N-[1-(bromomethyl)cyclopentyl]-2-methylsulfonylpropanamide.
What is the SMILES notation for N-[1-(bromomethyl)cyclopentyl]-2-methylsulfonylpropanamide?
The canonical SMILES for N-[1-(bromomethyl)cyclopentyl]-2-methylsulfonylpropanamide is CC(C(=O)NC1(CBr)CCCC1)S(C)(=O)=O.
What is the InChIKey of N-[1-(bromomethyl)cyclopentyl]-2-methylsulfonylpropanamide?
The InChIKey is YVHPVAJCAKHKAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18BrNO3S/c1-8(16(2,14)15)9(13)12-10(7-11)5-3-4-6-10/h8H,3-7H2,1-2H3,(H,12,13).
What are the key properties of N-[1-(bromomethyl)cyclopentyl]-2-methylsulfonylpropanamide?
N-[1-(bromomethyl)cyclopentyl]-2-methylsulfonylpropanamide has a molecular weight of 312.23 g/mol, XLogP of 1.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(bromomethyl)cyclopentyl]-2-methylsulfonylpropanamide is sourced from PubChem (CID 104522407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).