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

C11H20BrNO3S — CID 104522412

IUPACN-[(2-bromocyclohexyl)methyl]-2-methylsulfonylpropanamide
SMILESCC(C(=O)NCC1CCCCC1Br)S(C)(=O)=O
InChIInChI=1S/C11H20BrNO3S/c1-8(17(2,15)16)11(14)13-7-9-5-3-4-6-10(9)12/h8-10H,3-7H2,1-2H3,(H,13,14)
InChIKeyHTDJNNHNULRMQO-UHFFFAOYSA-N
MW326.26 g/mol
LogP1.49
Rot. Bonds4

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

N-[(2-bromocyclohexyl)methyl]-2-methylsulfonylpropanamide (PubChem CID 104522412) has the molecular formula C11H20BrNO3S and a molecular weight of 326.26 g/mol. Its IUPAC name is N-[(2-bromocyclohexyl)methyl]-2-methylsulfonylpropanamide.

Molecular Properties

Compound NameN-[(2-bromocyclohexyl)methyl]-2-methylsulfonylpropanamide
PubChem CID104522412
Molecular FormulaC11H20BrNO3S
Molecular Weight326.26 g/mol
Exact Mass325.03
IUPAC NameN-[(2-bromocyclohexyl)methyl]-2-methylsulfonylpropanamide
SMILESCC(C(=O)NCC1CCCCC1Br)S(C)(=O)=O
InChIInChI=1S/C11H20BrNO3S/c1-8(17(2,15)16)11(14)13-7-9-5-3-4-6-10(9)12/h8-10H,3-7H2,1-2H3,(H,13,14)
InChIKeyHTDJNNHNULRMQO-UHFFFAOYSA-N
XLogP1.49
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.26
LogP ≤ 51.49
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

N-[[2-(bromomethyl)cyclopentyl]methyl]-2-methylsulfonylpropanamide
CID 104522440
N-[(2-bromocyclohexyl)methyl]-2-ethylbutanamide
CID 114312233
N-[(2-bromocyclohexyl)methyl]acetamide
CID 114312171
N-[(4-chlorocyclohexyl)methyl]-2-methylsulfonylpropanamide
CID 106133562
(2R)-2-methylsulfonyl-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 94067063
N-[(2-bromocyclopentyl)methyl]-2-methyl-2-methylsulfonylpropanamide
CID 114313788
N-[(2-bromocyclohexyl)methyl]propane-2-sulfonamide
CID 114297567
N-[(3-aminocyclobutyl)methyl]-2-methylsulfonylpropanamide
CID 104522523
N-[(2-bromocyclohexyl)methyl]-2-phenylbutanamide
CID 114312339
N-(2-bromo-2-cyclopropylethyl)-2-methylsulfonylpropanamide
CID 104522432
N-[(3-methylpiperidin-2-yl)methyl]-2-methylsulfonylpropanamide
CID 113421960
N-[(2-bromocyclohexyl)methyl]-2-cyclopentylacetamide
CID 114312260

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromocyclohexyl)methyl]-2-methylsulfonylpropanamide?
The IUPAC name of N-[(2-bromocyclohexyl)methyl]-2-methylsulfonylpropanamide (CID 104522412) is N-[(2-bromocyclohexyl)methyl]-2-methylsulfonylpropanamide.
What is the SMILES notation for N-[(2-bromocyclohexyl)methyl]-2-methylsulfonylpropanamide?
The canonical SMILES for N-[(2-bromocyclohexyl)methyl]-2-methylsulfonylpropanamide is CC(C(=O)NCC1CCCCC1Br)S(C)(=O)=O.
What is the InChIKey of N-[(2-bromocyclohexyl)methyl]-2-methylsulfonylpropanamide?
The InChIKey is HTDJNNHNULRMQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20BrNO3S/c1-8(17(2,15)16)11(14)13-7-9-5-3-4-6-10(9)12/h8-10H,3-7H2,1-2H3,(H,13,14).
What are the key properties of N-[(2-bromocyclohexyl)methyl]-2-methylsulfonylpropanamide?
N-[(2-bromocyclohexyl)methyl]-2-methylsulfonylpropanamide has a molecular weight of 326.26 g/mol, XLogP of 1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromocyclohexyl)methyl]-2-methylsulfonylpropanamide is sourced from PubChem (CID 104522412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).