N-[(4-chlorocyclohexyl)methyl]-2-methylsulfonylpropanamide

C11H20ClNO3S — CID 106133562

IUPACN-[(4-chlorocyclohexyl)methyl]-2-methylsulfonylpropanamide
SMILESCC(C(=O)NCC1CCC(Cl)CC1)S(C)(=O)=O
InChIInChI=1S/C11H20ClNO3S/c1-8(17(2,15)16)11(14)13-7-9-3-5-10(12)6-4-9/h8-10H,3-7H2,1-2H3,(H,13,14)
InChIKeyDUUUREXIVCALMG-UHFFFAOYSA-N
MW281.81 g/mol
LogP1.33
Rot. Bonds4

About N-[(4-chlorocyclohexyl)methyl]-2-methylsulfonylpropanamide

N-[(4-chlorocyclohexyl)methyl]-2-methylsulfonylpropanamide (PubChem CID 106133562) has the molecular formula C11H20ClNO3S and a molecular weight of 281.81 g/mol. Its IUPAC name is N-[(4-chlorocyclohexyl)methyl]-2-methylsulfonylpropanamide.

Molecular Properties

Compound NameN-[(4-chlorocyclohexyl)methyl]-2-methylsulfonylpropanamide
PubChem CID106133562
Molecular FormulaC11H20ClNO3S
Molecular Weight281.81 g/mol
Exact Mass281.09
IUPAC NameN-[(4-chlorocyclohexyl)methyl]-2-methylsulfonylpropanamide
SMILESCC(C(=O)NCC1CCC(Cl)CC1)S(C)(=O)=O
InChIInChI=1S/C11H20ClNO3S/c1-8(17(2,15)16)11(14)13-7-9-3-5-10(12)6-4-9/h8-10H,3-7H2,1-2H3,(H,13,14)
InChIKeyDUUUREXIVCALMG-UHFFFAOYSA-N
XLogP1.33
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.81
LogP ≤ 51.33
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-[(3-aminocyclobutyl)methyl]-2-methylsulfonylpropanamide
CID 104522523
N-[(4-chlorocyclohexyl)methyl]-2-methylbutanamide
CID 106133616
N-[(2-bromocyclohexyl)methyl]-2-methylsulfonylpropanamide
CID 104522412
N-[[2-(bromomethyl)cyclopentyl]methyl]-2-methylsulfonylpropanamide
CID 104522440
N-[(4-chlorocyclohexyl)methyl]-3-methylbutanamide
CID 106133604
N-(cyclopropylmethyl)-2-hydroxypropanamide
CID 131088894
(2R)-2-methylsulfonyl-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 94067063
2-amino-N-(cyclopropylmethyl)propanamide
CID 24690233
2-methylsulfonyl-N-[(1-phenylpyrrolidin-3-yl)methyl]propanamide
CID 51082052
(2S)-2-methylsulfonyl-N-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]propanamide
CID 94166556
N-[(3-methylpiperidin-2-yl)methyl]-2-methylsulfonylpropanamide
CID 113421960
2-chloro-N-[(4-ethylcyclohexyl)methyl]propanamide
CID 60971476

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorocyclohexyl)methyl]-2-methylsulfonylpropanamide?
The IUPAC name of N-[(4-chlorocyclohexyl)methyl]-2-methylsulfonylpropanamide (CID 106133562) is N-[(4-chlorocyclohexyl)methyl]-2-methylsulfonylpropanamide.
What is the SMILES notation for N-[(4-chlorocyclohexyl)methyl]-2-methylsulfonylpropanamide?
The canonical SMILES for N-[(4-chlorocyclohexyl)methyl]-2-methylsulfonylpropanamide is CC(C(=O)NCC1CCC(Cl)CC1)S(C)(=O)=O.
What is the InChIKey of N-[(4-chlorocyclohexyl)methyl]-2-methylsulfonylpropanamide?
The InChIKey is DUUUREXIVCALMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20ClNO3S/c1-8(17(2,15)16)11(14)13-7-9-3-5-10(12)6-4-9/h8-10H,3-7H2,1-2H3,(H,13,14).
What are the key properties of N-[(4-chlorocyclohexyl)methyl]-2-methylsulfonylpropanamide?
N-[(4-chlorocyclohexyl)methyl]-2-methylsulfonylpropanamide has a molecular weight of 281.81 g/mol, XLogP of 1.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorocyclohexyl)methyl]-2-methylsulfonylpropanamide is sourced from PubChem (CID 106133562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).