N-[(3R)-1-cyclohexyl-4-oxopentan-3-yl]methanesulfonamide;hydrate

C12H25NO4S — CID 158790924

IUPACN-[(3R)-1-cyclohexyl-4-oxopentan-3-yl]methanesulfonamide;hydrate
SMILESCC(=O)[C@@H](CCC1CCCCC1)NS(C)(=O)=O.O
InChIInChI=1S/C12H23NO3S.H2O/c1-10(14)12(13-17(2,15)16)9-8-11-6-4-3-5-7-11;/h11-13H,3-9H2,1-2H3;1H2/t12-;/m1./s1
InChIKeySWFKIJQLIZRIBZ-UTONKHPSSA-N
MW279.40 g/mol
LogP1.03
Rot. Bonds6

About N-[(3R)-1-cyclohexyl-4-oxopentan-3-yl]methanesulfonamide;hydrate

N-[(3R)-1-cyclohexyl-4-oxopentan-3-yl]methanesulfonamide;hydrate (PubChem CID 158790924) has the molecular formula C12H25NO4S and a molecular weight of 279.40 g/mol. Its IUPAC name is N-[(3R)-1-cyclohexyl-4-oxopentan-3-yl]methanesulfonamide;hydrate.

Molecular Properties

Compound NameN-[(3R)-1-cyclohexyl-4-oxopentan-3-yl]methanesulfonamide;hydrate
PubChem CID158790924
Molecular FormulaC12H25NO4S
Molecular Weight279.40 g/mol
Exact Mass279.15
IUPAC NameN-[(3R)-1-cyclohexyl-4-oxopentan-3-yl]methanesulfonamide;hydrate
SMILESCC(=O)[C@@H](CCC1CCCCC1)NS(C)(=O)=O.O
InChIInChI=1S/C12H23NO3S.H2O/c1-10(14)12(13-17(2,15)16)9-8-11-6-4-3-5-7-11;/h11-13H,3-9H2,1-2H3;1H2/t12-;/m1./s1
InChIKeySWFKIJQLIZRIBZ-UTONKHPSSA-N
XLogP1.03
TPSA94.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.40
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-cyclohexyl-4-oxopentan-3-yl]methanesulfonamide;hydrate?
The IUPAC name of N-[(3R)-1-cyclohexyl-4-oxopentan-3-yl]methanesulfonamide;hydrate (CID 158790924) is N-[(3R)-1-cyclohexyl-4-oxopentan-3-yl]methanesulfonamide;hydrate.
What is the SMILES notation for N-[(3R)-1-cyclohexyl-4-oxopentan-3-yl]methanesulfonamide;hydrate?
The canonical SMILES for N-[(3R)-1-cyclohexyl-4-oxopentan-3-yl]methanesulfonamide;hydrate is CC(=O)[C@@H](CCC1CCCCC1)NS(C)(=O)=O.O.
What is the InChIKey of N-[(3R)-1-cyclohexyl-4-oxopentan-3-yl]methanesulfonamide;hydrate?
The InChIKey is SWFKIJQLIZRIBZ-UTONKHPSSA-N. The full InChI is InChI=1S/C12H23NO3S.H2O/c1-10(14)12(13-17(2,15)16)9-8-11-6-4-3-5-7-11;/h11-13H,3-9H2,1-2H3;1H2/t12-;/m1./s1.
What are the key properties of N-[(3R)-1-cyclohexyl-4-oxopentan-3-yl]methanesulfonamide;hydrate?
N-[(3R)-1-cyclohexyl-4-oxopentan-3-yl]methanesulfonamide;hydrate has a molecular weight of 279.40 g/mol, XLogP of 1.03, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-cyclohexyl-4-oxopentan-3-yl]methanesulfonamide;hydrate is sourced from PubChem (CID 158790924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).