N-[2-[3-chloro-2-fluoro-5-(methoxymethyl)phenyl]-2-oxoethyl]-1-cyclohexylmethanesulfonamide

C17H23ClFNO4S — CID 167573283

IUPACN-[2-[3-chloro-2-fluoro-5-(methoxymethyl)phenyl]-2-oxoethyl]-1-cyclohexylmethanesulfonamide
SMILESCOCc1cc(Cl)c(F)c(C(=O)CNS(=O)(=O)CC2CCCCC2)c1
InChIInChI=1S/C17H23ClFNO4S/c1-24-10-13-7-14(17(19)15(18)8-13)16(21)9-20-25(22,23)11-12-5-3-2-4-6-12/h7-8,12,20H,2-6,9-11H2,1H3
InChIKeyVGFGDZAGORJWGJ-UHFFFAOYSA-N
MW391.89 g/mol
LogP3.31
Rot. Bonds8

About N-[2-[3-chloro-2-fluoro-5-(methoxymethyl)phenyl]-2-oxoethyl]-1-cyclohexylmethanesulfonamide

N-[2-[3-chloro-2-fluoro-5-(methoxymethyl)phenyl]-2-oxoethyl]-1-cyclohexylmethanesulfonamide (PubChem CID 167573283) has the molecular formula C17H23ClFNO4S and a molecular weight of 391.89 g/mol. Its IUPAC name is N-[2-[3-chloro-2-fluoro-5-(methoxymethyl)phenyl]-2-oxoethyl]-1-cyclohexylmethanesulfonamide.

Molecular Properties

Compound NameN-[2-[3-chloro-2-fluoro-5-(methoxymethyl)phenyl]-2-oxoethyl]-1-cyclohexylmethanesulfonamide
PubChem CID167573283
Molecular FormulaC17H23ClFNO4S
Molecular Weight391.89 g/mol
Exact Mass391.10
IUPAC NameN-[2-[3-chloro-2-fluoro-5-(methoxymethyl)phenyl]-2-oxoethyl]-1-cyclohexylmethanesulfonamide
SMILESCOCc1cc(Cl)c(F)c(C(=O)CNS(=O)(=O)CC2CCCCC2)c1
InChIInChI=1S/C17H23ClFNO4S/c1-24-10-13-7-14(17(19)15(18)8-13)16(21)9-20-25(22,23)11-12-5-3-2-4-6-12/h7-8,12,20H,2-6,9-11H2,1H3
InChIKeyVGFGDZAGORJWGJ-UHFFFAOYSA-N
XLogP3.31
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.89
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-chloro-2-fluoro-5-(methoxymethyl)phenyl]-2-oxoethyl]-1-cyclohexylmethanesulfonamide?
The IUPAC name of N-[2-[3-chloro-2-fluoro-5-(methoxymethyl)phenyl]-2-oxoethyl]-1-cyclohexylmethanesulfonamide (CID 167573283) is N-[2-[3-chloro-2-fluoro-5-(methoxymethyl)phenyl]-2-oxoethyl]-1-cyclohexylmethanesulfonamide.
What is the SMILES notation for N-[2-[3-chloro-2-fluoro-5-(methoxymethyl)phenyl]-2-oxoethyl]-1-cyclohexylmethanesulfonamide?
The canonical SMILES for N-[2-[3-chloro-2-fluoro-5-(methoxymethyl)phenyl]-2-oxoethyl]-1-cyclohexylmethanesulfonamide is COCc1cc(Cl)c(F)c(C(=O)CNS(=O)(=O)CC2CCCCC2)c1.
What is the InChIKey of N-[2-[3-chloro-2-fluoro-5-(methoxymethyl)phenyl]-2-oxoethyl]-1-cyclohexylmethanesulfonamide?
The InChIKey is VGFGDZAGORJWGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClFNO4S/c1-24-10-13-7-14(17(19)15(18)8-13)16(21)9-20-25(22,23)11-12-5-3-2-4-6-12/h7-8,12,20H,2-6,9-11H2,1H3.
What are the key properties of N-[2-[3-chloro-2-fluoro-5-(methoxymethyl)phenyl]-2-oxoethyl]-1-cyclohexylmethanesulfonamide?
N-[2-[3-chloro-2-fluoro-5-(methoxymethyl)phenyl]-2-oxoethyl]-1-cyclohexylmethanesulfonamide has a molecular weight of 391.89 g/mol, XLogP of 3.31, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-chloro-2-fluoro-5-(methoxymethyl)phenyl]-2-oxoethyl]-1-cyclohexylmethanesulfonamide is sourced from PubChem (CID 167573283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).