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

C21H23ClFNO4S — CID 167588968

IUPACN-[2-[3-chloro-2-fluoro-5-[3-(hydroxymethyl)phenyl]phenyl]-2-oxoethyl]cyclohexanesulfonamide
SMILESO=C(CNS(=O)(=O)C1CCCCC1)c1cc(-c2cccc(CO)c2)cc(Cl)c1F
InChIInChI=1S/C21H23ClFNO4S/c22-19-11-16(15-6-4-5-14(9-15)13-25)10-18(21(19)23)20(26)12-24-29(27,28)17-7-2-1-3-8-17/h4-6,9-11,17,24-25H,1-3,7-8,12-13H2
InChIKeyGUVYQLPVTOYYRK-UHFFFAOYSA-N
MW439.94 g/mol
LogP4.07
Rot. Bonds7

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

N-[2-[3-chloro-2-fluoro-5-[3-(hydroxymethyl)phenyl]phenyl]-2-oxoethyl]cyclohexanesulfonamide (PubChem CID 167588968) has the molecular formula C21H23ClFNO4S and a molecular weight of 439.94 g/mol. Its IUPAC name is N-[2-[3-chloro-2-fluoro-5-[3-(hydroxymethyl)phenyl]phenyl]-2-oxoethyl]cyclohexanesulfonamide.

Molecular Properties

Compound NameN-[2-[3-chloro-2-fluoro-5-[3-(hydroxymethyl)phenyl]phenyl]-2-oxoethyl]cyclohexanesulfonamide
PubChem CID167588968
Molecular FormulaC21H23ClFNO4S
Molecular Weight439.94 g/mol
Exact Mass439.10
IUPAC NameN-[2-[3-chloro-2-fluoro-5-[3-(hydroxymethyl)phenyl]phenyl]-2-oxoethyl]cyclohexanesulfonamide
SMILESO=C(CNS(=O)(=O)C1CCCCC1)c1cc(-c2cccc(CO)c2)cc(Cl)c1F
InChIInChI=1S/C21H23ClFNO4S/c22-19-11-16(15-6-4-5-14(9-15)13-25)10-18(21(19)23)20(26)12-24-29(27,28)17-7-2-1-3-8-17/h4-6,9-11,17,24-25H,1-3,7-8,12-13H2
InChIKeyGUVYQLPVTOYYRK-UHFFFAOYSA-N
XLogP4.07
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.94
LogP ≤ 54.07
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-[3-(hydroxymethyl)phenyl]phenyl]-2-oxoethyl]cyclohexanesulfonamide?
The IUPAC name of N-[2-[3-chloro-2-fluoro-5-[3-(hydroxymethyl)phenyl]phenyl]-2-oxoethyl]cyclohexanesulfonamide (CID 167588968) is N-[2-[3-chloro-2-fluoro-5-[3-(hydroxymethyl)phenyl]phenyl]-2-oxoethyl]cyclohexanesulfonamide.
What is the SMILES notation for N-[2-[3-chloro-2-fluoro-5-[3-(hydroxymethyl)phenyl]phenyl]-2-oxoethyl]cyclohexanesulfonamide?
The canonical SMILES for N-[2-[3-chloro-2-fluoro-5-[3-(hydroxymethyl)phenyl]phenyl]-2-oxoethyl]cyclohexanesulfonamide is O=C(CNS(=O)(=O)C1CCCCC1)c1cc(-c2cccc(CO)c2)cc(Cl)c1F.
What is the InChIKey of N-[2-[3-chloro-2-fluoro-5-[3-(hydroxymethyl)phenyl]phenyl]-2-oxoethyl]cyclohexanesulfonamide?
The InChIKey is GUVYQLPVTOYYRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClFNO4S/c22-19-11-16(15-6-4-5-14(9-15)13-25)10-18(21(19)23)20(26)12-24-29(27,28)17-7-2-1-3-8-17/h4-6,9-11,17,24-25H,1-3,7-8,12-13H2.
What are the key properties of N-[2-[3-chloro-2-fluoro-5-[3-(hydroxymethyl)phenyl]phenyl]-2-oxoethyl]cyclohexanesulfonamide?
N-[2-[3-chloro-2-fluoro-5-[3-(hydroxymethyl)phenyl]phenyl]-2-oxoethyl]cyclohexanesulfonamide has a molecular weight of 439.94 g/mol, XLogP of 4.07, 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-[3-(hydroxymethyl)phenyl]phenyl]-2-oxoethyl]cyclohexanesulfonamide is sourced from PubChem (CID 167588968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).