N-[5-[(2,2-dimethyl-1,3-dioxan-5-yl)amino]-2-fluorophenyl]methanesulfonamide

C13H19FN2O4S — CID 106658458

IUPACN-[5-[(2,2-dimethyl-1,3-dioxan-5-yl)amino]-2-fluorophenyl]methanesulfonamide
SMILESCC1(C)OCC(Nc2ccc(F)c(NS(C)(=O)=O)c2)CO1
InChIInChI=1S/C13H19FN2O4S/c1-13(2)19-7-10(8-20-13)15-9-4-5-11(14)12(6-9)16-21(3,17)18/h4-6,10,15-16H,7-8H2,1-3H3
InChIKeyXKGYXBZNYVDRSM-UHFFFAOYSA-N
MW318.37 g/mol
LogP1.76
Rot. Bonds4

About N-[5-[(2,2-dimethyl-1,3-dioxan-5-yl)amino]-2-fluorophenyl]methanesulfonamide

N-[5-[(2,2-dimethyl-1,3-dioxan-5-yl)amino]-2-fluorophenyl]methanesulfonamide (PubChem CID 106658458) has the molecular formula C13H19FN2O4S and a molecular weight of 318.37 g/mol. Its IUPAC name is N-[5-[(2,2-dimethyl-1,3-dioxan-5-yl)amino]-2-fluorophenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[5-[(2,2-dimethyl-1,3-dioxan-5-yl)amino]-2-fluorophenyl]methanesulfonamide
PubChem CID106658458
Molecular FormulaC13H19FN2O4S
Molecular Weight318.37 g/mol
Exact Mass318.10
IUPAC NameN-[5-[(2,2-dimethyl-1,3-dioxan-5-yl)amino]-2-fluorophenyl]methanesulfonamide
SMILESCC1(C)OCC(Nc2ccc(F)c(NS(C)(=O)=O)c2)CO1
InChIInChI=1S/C13H19FN2O4S/c1-13(2)19-7-10(8-20-13)15-9-4-5-11(14)12(6-9)16-21(3,17)18/h4-6,10,15-16H,7-8H2,1-3H3
InChIKeyXKGYXBZNYVDRSM-UHFFFAOYSA-N
XLogP1.76
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1,1,1-trifluoro-N-(3-morpholin-4-ylphenyl)methanesulfonamide
CID 20650566
N-[[(7R)-5-(3-fluoro-4-morpholin-4-ylphenyl)-1,3,5-dioxazepan-7-yl]methyl]methanesulfonamide
CID 135182684
(3-Fluorophenyl)-[2-(methoxymethoxy)-3-(prop-1-en-2-ylamino)butyl]azanium
CID 163582051
N-(2,2-Diethoxyethyl)-N-(2-fluorophenyl)methanesulfonamide
CID 13227910
N-[2-fluoro-5-(oxan-4-ylamino)phenyl]methanesulfonamide
CID 43731804
N-[2-fluoro-5-[(1-methylpiperidin-4-yl)amino]phenyl]methanesulfonamide
CID 43731820
N-[5-[(1-ethylpiperidin-4-yl)amino]-2-fluorophenyl]methanesulfonamide
CID 43731823
N-[2-fluoro-5-[(2-methoxycyclohexyl)amino]phenyl]methanesulfonamide
CID 43788346
N-[2-fluoro-5-(piperidin-4-ylamino)phenyl]methanesulfonamide
CID 54906410
N-[2-fluoro-5-(oxolan-3-ylamino)phenyl]methanesulfonamide
CID 55203273
N-[4-fluoro-3-(methanesulfonamido)phenyl]morpholine-2-carboxamide
CID 61738470
N-[2-fluoro-5-(4-methoxybutan-2-ylamino)phenyl]methanesulfonamide
CID 61866443

Frequently Asked Questions

What is the IUPAC name of N-[5-[(2,2-dimethyl-1,3-dioxan-5-yl)amino]-2-fluorophenyl]methanesulfonamide?
The IUPAC name of N-[5-[(2,2-dimethyl-1,3-dioxan-5-yl)amino]-2-fluorophenyl]methanesulfonamide (CID 106658458) is N-[5-[(2,2-dimethyl-1,3-dioxan-5-yl)amino]-2-fluorophenyl]methanesulfonamide.
What is the SMILES notation for N-[5-[(2,2-dimethyl-1,3-dioxan-5-yl)amino]-2-fluorophenyl]methanesulfonamide?
The canonical SMILES for N-[5-[(2,2-dimethyl-1,3-dioxan-5-yl)amino]-2-fluorophenyl]methanesulfonamide is CC1(C)OCC(Nc2ccc(F)c(NS(C)(=O)=O)c2)CO1.
What is the InChIKey of N-[5-[(2,2-dimethyl-1,3-dioxan-5-yl)amino]-2-fluorophenyl]methanesulfonamide?
The InChIKey is XKGYXBZNYVDRSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2O4S/c1-13(2)19-7-10(8-20-13)15-9-4-5-11(14)12(6-9)16-21(3,17)18/h4-6,10,15-16H,7-8H2,1-3H3.
What are the key properties of N-[5-[(2,2-dimethyl-1,3-dioxan-5-yl)amino]-2-fluorophenyl]methanesulfonamide?
N-[5-[(2,2-dimethyl-1,3-dioxan-5-yl)amino]-2-fluorophenyl]methanesulfonamide has a molecular weight of 318.37 g/mol, XLogP of 1.76, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2,2-dimethyl-1,3-dioxan-5-yl)amino]-2-fluorophenyl]methanesulfonamide is sourced from PubChem (CID 106658458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).