N-[4-(3,4-difluorophenyl)butan-2-yl]-1-(oxan-4-yl)methanesulfonamide

C16H23F2NO3S — CID 71997621

IUPACN-[4-(3,4-difluorophenyl)butan-2-yl]-1-(oxan-4-yl)methanesulfonamide
SMILESCC(CCc1ccc(F)c(F)c1)NS(=O)(=O)CC1CCOCC1
InChIInChI=1S/C16H23F2NO3S/c1-12(2-3-13-4-5-15(17)16(18)10-13)19-23(20,21)11-14-6-8-22-9-7-14/h4-5,10,12,14,19H,2-3,6-9,11H2,1H3
InChIKeyBXKKNNVGKOQSCM-UHFFFAOYSA-N
MW347.43 g/mol
LogP2.63
Rot. Bonds7

About N-[4-(3,4-difluorophenyl)butan-2-yl]-1-(oxan-4-yl)methanesulfonamide

N-[4-(3,4-difluorophenyl)butan-2-yl]-1-(oxan-4-yl)methanesulfonamide (PubChem CID 71997621) has the molecular formula C16H23F2NO3S and a molecular weight of 347.43 g/mol. Its IUPAC name is N-[4-(3,4-difluorophenyl)butan-2-yl]-1-(oxan-4-yl)methanesulfonamide.

Molecular Properties

Compound NameN-[4-(3,4-difluorophenyl)butan-2-yl]-1-(oxan-4-yl)methanesulfonamide
PubChem CID71997621
Molecular FormulaC16H23F2NO3S
Molecular Weight347.43 g/mol
Exact Mass347.14
IUPAC NameN-[4-(3,4-difluorophenyl)butan-2-yl]-1-(oxan-4-yl)methanesulfonamide
SMILESCC(CCc1ccc(F)c(F)c1)NS(=O)(=O)CC1CCOCC1
InChIInChI=1S/C16H23F2NO3S/c1-12(2-3-13-4-5-15(17)16(18)10-13)19-23(20,21)11-14-6-8-22-9-7-14/h4-5,10,12,14,19H,2-3,6-9,11H2,1H3
InChIKeyBXKKNNVGKOQSCM-UHFFFAOYSA-N
XLogP2.63
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.43
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3,4-difluorophenyl)butan-2-yl]-1-(oxan-4-yl)methanesulfonamide?
The IUPAC name of N-[4-(3,4-difluorophenyl)butan-2-yl]-1-(oxan-4-yl)methanesulfonamide (CID 71997621) is N-[4-(3,4-difluorophenyl)butan-2-yl]-1-(oxan-4-yl)methanesulfonamide.
What is the SMILES notation for N-[4-(3,4-difluorophenyl)butan-2-yl]-1-(oxan-4-yl)methanesulfonamide?
The canonical SMILES for N-[4-(3,4-difluorophenyl)butan-2-yl]-1-(oxan-4-yl)methanesulfonamide is CC(CCc1ccc(F)c(F)c1)NS(=O)(=O)CC1CCOCC1.
What is the InChIKey of N-[4-(3,4-difluorophenyl)butan-2-yl]-1-(oxan-4-yl)methanesulfonamide?
The InChIKey is BXKKNNVGKOQSCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F2NO3S/c1-12(2-3-13-4-5-15(17)16(18)10-13)19-23(20,21)11-14-6-8-22-9-7-14/h4-5,10,12,14,19H,2-3,6-9,11H2,1H3.
What are the key properties of N-[4-(3,4-difluorophenyl)butan-2-yl]-1-(oxan-4-yl)methanesulfonamide?
N-[4-(3,4-difluorophenyl)butan-2-yl]-1-(oxan-4-yl)methanesulfonamide has a molecular weight of 347.43 g/mol, XLogP of 2.63, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,4-difluorophenyl)butan-2-yl]-1-(oxan-4-yl)methanesulfonamide is sourced from PubChem (CID 71997621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).