3,4-difluoro-N-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl]benzenesulfonamide

C16H17F3N4O2S — CID 91814129

IUPAC3,4-difluoro-N-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl]benzenesulfonamide
SMILESO=S(=O)(NCC1CCN(c2ncc(F)cn2)CC1)c1ccc(F)c(F)c1
InChIInChI=1S/C16H17F3N4O2S/c17-12-9-20-16(21-10-12)23-5-3-11(4-6-23)8-22-26(24,25)13-1-2-14(18)15(19)7-13/h1-2,7,9-11,22H,3-6,8H2
InChIKeyFQQDIWIXTBGWCY-UHFFFAOYSA-N
MW386.40 g/mol
LogP2.09
Rot. Bonds5

About 3,4-difluoro-N-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl]benzenesulfonamide

3,4-difluoro-N-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl]benzenesulfonamide (PubChem CID 91814129) has the molecular formula C16H17F3N4O2S and a molecular weight of 386.40 g/mol. Its IUPAC name is 3,4-difluoro-N-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name3,4-difluoro-N-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl]benzenesulfonamide
PubChem CID91814129
Molecular FormulaC16H17F3N4O2S
Molecular Weight386.40 g/mol
Exact Mass386.10
IUPAC Name3,4-difluoro-N-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl]benzenesulfonamide
SMILESO=S(=O)(NCC1CCN(c2ncc(F)cn2)CC1)c1ccc(F)c(F)c1
InChIInChI=1S/C16H17F3N4O2S/c17-12-9-20-16(21-10-12)23-5-3-11(4-6-23)8-22-26(24,25)13-1-2-14(18)15(19)7-13/h1-2,7,9-11,22H,3-6,8H2
InChIKeyFQQDIWIXTBGWCY-UHFFFAOYSA-N
XLogP2.09
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-N-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl]benzenesulfonamide?
The IUPAC name of 3,4-difluoro-N-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl]benzenesulfonamide (CID 91814129) is 3,4-difluoro-N-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl]benzenesulfonamide.
What is the SMILES notation for 3,4-difluoro-N-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl]benzenesulfonamide?
The canonical SMILES for 3,4-difluoro-N-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl]benzenesulfonamide is O=S(=O)(NCC1CCN(c2ncc(F)cn2)CC1)c1ccc(F)c(F)c1.
What is the InChIKey of 3,4-difluoro-N-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl]benzenesulfonamide?
The InChIKey is FQQDIWIXTBGWCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N4O2S/c17-12-9-20-16(21-10-12)23-5-3-11(4-6-23)8-22-26(24,25)13-1-2-14(18)15(19)7-13/h1-2,7,9-11,22H,3-6,8H2.
What are the key properties of 3,4-difluoro-N-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl]benzenesulfonamide?
3,4-difluoro-N-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl]benzenesulfonamide has a molecular weight of 386.40 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-N-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 91814129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).