N-[[1-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]sulfonyl-3-ethylazetidin-3-yl]methyl]oxan-4-amine

C17H28F2N4O3S — CID 169161414

IUPACN-[[1-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]sulfonyl-3-ethylazetidin-3-yl]methyl]oxan-4-amine
SMILESCCC1(CNC2CCOCC2)CN(S(=O)(=O)c2cc(C(C)(F)F)nn2C)C1
InChIInChI=1S/C17H28F2N4O3S/c1-4-17(10-20-13-5-7-26-8-6-13)11-23(12-17)27(24,25)15-9-14(16(2,18)19)21-22(15)3/h9,13,20H,4-8,10-12H2,1-3H3
InChIKeyNUMIOQDLDYEGRQ-UHFFFAOYSA-N
MW406.50 g/mol
LogP1.70
Rot. Bonds7

About N-[[1-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]sulfonyl-3-ethylazetidin-3-yl]methyl]oxan-4-amine

N-[[1-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]sulfonyl-3-ethylazetidin-3-yl]methyl]oxan-4-amine (PubChem CID 169161414) has the molecular formula C17H28F2N4O3S and a molecular weight of 406.50 g/mol. Its IUPAC name is N-[[1-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]sulfonyl-3-ethylazetidin-3-yl]methyl]oxan-4-amine.

Molecular Properties

Compound NameN-[[1-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]sulfonyl-3-ethylazetidin-3-yl]methyl]oxan-4-amine
PubChem CID169161414
Molecular FormulaC17H28F2N4O3S
Molecular Weight406.50 g/mol
Exact Mass406.19
IUPAC NameN-[[1-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]sulfonyl-3-ethylazetidin-3-yl]methyl]oxan-4-amine
SMILESCCC1(CNC2CCOCC2)CN(S(=O)(=O)c2cc(C(C)(F)F)nn2C)C1
InChIInChI=1S/C17H28F2N4O3S/c1-4-17(10-20-13-5-7-26-8-6-13)11-23(12-17)27(24,25)15-9-14(16(2,18)19)21-22(15)3/h9,13,20H,4-8,10-12H2,1-3H3
InChIKeyNUMIOQDLDYEGRQ-UHFFFAOYSA-N
XLogP1.70
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.50
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]sulfonyl-3-ethylazetidin-3-yl]methyl]oxan-4-amine?
The IUPAC name of N-[[1-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]sulfonyl-3-ethylazetidin-3-yl]methyl]oxan-4-amine (CID 169161414) is N-[[1-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]sulfonyl-3-ethylazetidin-3-yl]methyl]oxan-4-amine.
What is the SMILES notation for N-[[1-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]sulfonyl-3-ethylazetidin-3-yl]methyl]oxan-4-amine?
The canonical SMILES for N-[[1-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]sulfonyl-3-ethylazetidin-3-yl]methyl]oxan-4-amine is CCC1(CNC2CCOCC2)CN(S(=O)(=O)c2cc(C(C)(F)F)nn2C)C1.
What is the InChIKey of N-[[1-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]sulfonyl-3-ethylazetidin-3-yl]methyl]oxan-4-amine?
The InChIKey is NUMIOQDLDYEGRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28F2N4O3S/c1-4-17(10-20-13-5-7-26-8-6-13)11-23(12-17)27(24,25)15-9-14(16(2,18)19)21-22(15)3/h9,13,20H,4-8,10-12H2,1-3H3.
What are the key properties of N-[[1-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]sulfonyl-3-ethylazetidin-3-yl]methyl]oxan-4-amine?
N-[[1-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]sulfonyl-3-ethylazetidin-3-yl]methyl]oxan-4-amine has a molecular weight of 406.50 g/mol, XLogP of 1.70, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]sulfonyl-3-ethylazetidin-3-yl]methyl]oxan-4-amine is sourced from PubChem (CID 169161414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).