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

C16H21ClFNO4S — CID 167555960

IUPACN-[2-[3-chloro-2-fluoro-5-(hydroxymethyl)phenyl]-2-oxoethyl]-1-cyclohexylmethanesulfonamide
SMILESO=C(CNS(=O)(=O)CC1CCCCC1)c1cc(CO)cc(Cl)c1F
InChIInChI=1S/C16H21ClFNO4S/c17-14-7-12(9-20)6-13(16(14)18)15(21)8-19-24(22,23)10-11-4-2-1-3-5-11/h6-7,11,19-20H,1-5,8-10H2
InChIKeyZGBRFLRRFPVTAW-UHFFFAOYSA-N
MW377.87 g/mol
LogP2.65
Rot. Bonds7

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

N-[2-[3-chloro-2-fluoro-5-(hydroxymethyl)phenyl]-2-oxoethyl]-1-cyclohexylmethanesulfonamide (PubChem CID 167555960) has the molecular formula C16H21ClFNO4S and a molecular weight of 377.87 g/mol. Its IUPAC name is N-[2-[3-chloro-2-fluoro-5-(hydroxymethyl)phenyl]-2-oxoethyl]-1-cyclohexylmethanesulfonamide.

Molecular Properties

Compound NameN-[2-[3-chloro-2-fluoro-5-(hydroxymethyl)phenyl]-2-oxoethyl]-1-cyclohexylmethanesulfonamide
PubChem CID167555960
Molecular FormulaC16H21ClFNO4S
Molecular Weight377.87 g/mol
Exact Mass377.09
IUPAC NameN-[2-[3-chloro-2-fluoro-5-(hydroxymethyl)phenyl]-2-oxoethyl]-1-cyclohexylmethanesulfonamide
SMILESO=C(CNS(=O)(=O)CC1CCCCC1)c1cc(CO)cc(Cl)c1F
InChIInChI=1S/C16H21ClFNO4S/c17-14-7-12(9-20)6-13(16(14)18)15(21)8-19-24(22,23)10-11-4-2-1-3-5-11/h6-7,11,19-20H,1-5,8-10H2
InChIKeyZGBRFLRRFPVTAW-UHFFFAOYSA-N
XLogP2.65
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.87
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-chloro-2-fluoro-5-(hydroxymethyl)phenyl]-2-oxoethyl]-1-cyclohexylmethanesulfonamide?
The IUPAC name of N-[2-[3-chloro-2-fluoro-5-(hydroxymethyl)phenyl]-2-oxoethyl]-1-cyclohexylmethanesulfonamide (CID 167555960) is N-[2-[3-chloro-2-fluoro-5-(hydroxymethyl)phenyl]-2-oxoethyl]-1-cyclohexylmethanesulfonamide.
What is the SMILES notation for N-[2-[3-chloro-2-fluoro-5-(hydroxymethyl)phenyl]-2-oxoethyl]-1-cyclohexylmethanesulfonamide?
The canonical SMILES for N-[2-[3-chloro-2-fluoro-5-(hydroxymethyl)phenyl]-2-oxoethyl]-1-cyclohexylmethanesulfonamide is O=C(CNS(=O)(=O)CC1CCCCC1)c1cc(CO)cc(Cl)c1F.
What is the InChIKey of N-[2-[3-chloro-2-fluoro-5-(hydroxymethyl)phenyl]-2-oxoethyl]-1-cyclohexylmethanesulfonamide?
The InChIKey is ZGBRFLRRFPVTAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClFNO4S/c17-14-7-12(9-20)6-13(16(14)18)15(21)8-19-24(22,23)10-11-4-2-1-3-5-11/h6-7,11,19-20H,1-5,8-10H2.
What are the key properties of N-[2-[3-chloro-2-fluoro-5-(hydroxymethyl)phenyl]-2-oxoethyl]-1-cyclohexylmethanesulfonamide?
N-[2-[3-chloro-2-fluoro-5-(hydroxymethyl)phenyl]-2-oxoethyl]-1-cyclohexylmethanesulfonamide has a molecular weight of 377.87 g/mol, XLogP of 2.65, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-chloro-2-fluoro-5-(hydroxymethyl)phenyl]-2-oxoethyl]-1-cyclohexylmethanesulfonamide is sourced from PubChem (CID 167555960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).