N-[2-[3-chloro-2-fluoro-5-(hydroxymethyl)phenyl]-2-oxoethyl]-1-(oxan-4-yl)methanesulfonamide

C15H19ClFNO5S — CID 167570071

IUPACN-[2-[3-chloro-2-fluoro-5-(hydroxymethyl)phenyl]-2-oxoethyl]-1-(oxan-4-yl)methanesulfonamide
SMILESO=C(CNS(=O)(=O)CC1CCOCC1)c1cc(CO)cc(Cl)c1F
InChIInChI=1S/C15H19ClFNO5S/c16-13-6-11(8-19)5-12(15(13)17)14(20)7-18-24(21,22)9-10-1-3-23-4-2-10/h5-6,10,18-19H,1-4,7-9H2
InChIKeyFYRSMMZHTCMQLX-UHFFFAOYSA-N
MW379.84 g/mol
LogP1.50
Rot. Bonds7

About N-[2-[3-chloro-2-fluoro-5-(hydroxymethyl)phenyl]-2-oxoethyl]-1-(oxan-4-yl)methanesulfonamide

N-[2-[3-chloro-2-fluoro-5-(hydroxymethyl)phenyl]-2-oxoethyl]-1-(oxan-4-yl)methanesulfonamide (PubChem CID 167570071) has the molecular formula C15H19ClFNO5S and a molecular weight of 379.84 g/mol. Its IUPAC name is N-[2-[3-chloro-2-fluoro-5-(hydroxymethyl)phenyl]-2-oxoethyl]-1-(oxan-4-yl)methanesulfonamide.

Molecular Properties

Compound NameN-[2-[3-chloro-2-fluoro-5-(hydroxymethyl)phenyl]-2-oxoethyl]-1-(oxan-4-yl)methanesulfonamide
PubChem CID167570071
Molecular FormulaC15H19ClFNO5S
Molecular Weight379.84 g/mol
Exact Mass379.07
IUPAC NameN-[2-[3-chloro-2-fluoro-5-(hydroxymethyl)phenyl]-2-oxoethyl]-1-(oxan-4-yl)methanesulfonamide
SMILESO=C(CNS(=O)(=O)CC1CCOCC1)c1cc(CO)cc(Cl)c1F
InChIInChI=1S/C15H19ClFNO5S/c16-13-6-11(8-19)5-12(15(13)17)14(20)7-18-24(21,22)9-10-1-3-23-4-2-10/h5-6,10,18-19H,1-4,7-9H2
InChIKeyFYRSMMZHTCMQLX-UHFFFAOYSA-N
XLogP1.50
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.84
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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-(oxan-4-yl)methanesulfonamide?
The IUPAC name of N-[2-[3-chloro-2-fluoro-5-(hydroxymethyl)phenyl]-2-oxoethyl]-1-(oxan-4-yl)methanesulfonamide (CID 167570071) is N-[2-[3-chloro-2-fluoro-5-(hydroxymethyl)phenyl]-2-oxoethyl]-1-(oxan-4-yl)methanesulfonamide.
What is the SMILES notation for N-[2-[3-chloro-2-fluoro-5-(hydroxymethyl)phenyl]-2-oxoethyl]-1-(oxan-4-yl)methanesulfonamide?
The canonical SMILES for N-[2-[3-chloro-2-fluoro-5-(hydroxymethyl)phenyl]-2-oxoethyl]-1-(oxan-4-yl)methanesulfonamide is O=C(CNS(=O)(=O)CC1CCOCC1)c1cc(CO)cc(Cl)c1F.
What is the InChIKey of N-[2-[3-chloro-2-fluoro-5-(hydroxymethyl)phenyl]-2-oxoethyl]-1-(oxan-4-yl)methanesulfonamide?
The InChIKey is FYRSMMZHTCMQLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClFNO5S/c16-13-6-11(8-19)5-12(15(13)17)14(20)7-18-24(21,22)9-10-1-3-23-4-2-10/h5-6,10,18-19H,1-4,7-9H2.
What are the key properties of N-[2-[3-chloro-2-fluoro-5-(hydroxymethyl)phenyl]-2-oxoethyl]-1-(oxan-4-yl)methanesulfonamide?
N-[2-[3-chloro-2-fluoro-5-(hydroxymethyl)phenyl]-2-oxoethyl]-1-(oxan-4-yl)methanesulfonamide has a molecular weight of 379.84 g/mol, XLogP of 1.50, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-chloro-2-fluoro-5-(hydroxymethyl)phenyl]-2-oxoethyl]-1-(oxan-4-yl)methanesulfonamide is sourced from PubChem (CID 167570071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).