3,4-difluoro-N-[[1-(oxan-4-yl)piperidin-4-yl]methyl]benzenesulfonamide

C17H24F2N2O3S — CID 121109582

IUPAC3,4-difluoro-N-[[1-(oxan-4-yl)piperidin-4-yl]methyl]benzenesulfonamide
SMILESO=S(=O)(NCC1CCN(C2CCOCC2)CC1)c1ccc(F)c(F)c1
InChIInChI=1S/C17H24F2N2O3S/c18-16-2-1-15(11-17(16)19)25(22,23)20-12-13-3-7-21(8-4-13)14-5-9-24-10-6-14/h1-2,11,13-14,20H,3-10,12H2
InChIKeyBTUISHUIBHQBQM-UHFFFAOYSA-N
MW374.45 g/mol
LogP2.13
Rot. Bonds5

About 3,4-difluoro-N-[[1-(oxan-4-yl)piperidin-4-yl]methyl]benzenesulfonamide

3,4-difluoro-N-[[1-(oxan-4-yl)piperidin-4-yl]methyl]benzenesulfonamide (PubChem CID 121109582) has the molecular formula C17H24F2N2O3S and a molecular weight of 374.45 g/mol. Its IUPAC name is 3,4-difluoro-N-[[1-(oxan-4-yl)piperidin-4-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name3,4-difluoro-N-[[1-(oxan-4-yl)piperidin-4-yl]methyl]benzenesulfonamide
PubChem CID121109582
Molecular FormulaC17H24F2N2O3S
Molecular Weight374.45 g/mol
Exact Mass374.15
IUPAC Name3,4-difluoro-N-[[1-(oxan-4-yl)piperidin-4-yl]methyl]benzenesulfonamide
SMILESO=S(=O)(NCC1CCN(C2CCOCC2)CC1)c1ccc(F)c(F)c1
InChIInChI=1S/C17H24F2N2O3S/c18-16-2-1-15(11-17(16)19)25(22,23)20-12-13-3-7-21(8-4-13)14-5-9-24-10-6-14/h1-2,11,13-14,20H,3-10,12H2
InChIKeyBTUISHUIBHQBQM-UHFFFAOYSA-N
XLogP2.13
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.45
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-N-[[1-(oxan-4-yl)piperidin-4-yl]methyl]benzenesulfonamide?
The IUPAC name of 3,4-difluoro-N-[[1-(oxan-4-yl)piperidin-4-yl]methyl]benzenesulfonamide (CID 121109582) is 3,4-difluoro-N-[[1-(oxan-4-yl)piperidin-4-yl]methyl]benzenesulfonamide.
What is the SMILES notation for 3,4-difluoro-N-[[1-(oxan-4-yl)piperidin-4-yl]methyl]benzenesulfonamide?
The canonical SMILES for 3,4-difluoro-N-[[1-(oxan-4-yl)piperidin-4-yl]methyl]benzenesulfonamide is O=S(=O)(NCC1CCN(C2CCOCC2)CC1)c1ccc(F)c(F)c1.
What is the InChIKey of 3,4-difluoro-N-[[1-(oxan-4-yl)piperidin-4-yl]methyl]benzenesulfonamide?
The InChIKey is BTUISHUIBHQBQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F2N2O3S/c18-16-2-1-15(11-17(16)19)25(22,23)20-12-13-3-7-21(8-4-13)14-5-9-24-10-6-14/h1-2,11,13-14,20H,3-10,12H2.
What are the key properties of 3,4-difluoro-N-[[1-(oxan-4-yl)piperidin-4-yl]methyl]benzenesulfonamide?
3,4-difluoro-N-[[1-(oxan-4-yl)piperidin-4-yl]methyl]benzenesulfonamide has a molecular weight of 374.45 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-N-[[1-(oxan-4-yl)piperidin-4-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 121109582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).