6-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methylamino]-N-methylpyridine-3-sulfonamide

C17H20F2N4O2S — CID 133299090

IUPAC6-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methylamino]-N-methylpyridine-3-sulfonamide
SMILESCNS(=O)(=O)c1ccc(NCC2CCN(c3ccc(F)c(F)c3)C2)nc1
InChIInChI=1S/C17H20F2N4O2S/c1-20-26(24,25)14-3-5-17(22-10-14)21-9-12-6-7-23(11-12)13-2-4-15(18)16(19)8-13/h2-5,8,10,12,20H,6-7,9,11H2,1H3,(H,21,22)
InChIKeyVJEWLKHZNCYXIO-UHFFFAOYSA-N
MW382.44 g/mol
LogP2.21
Rot. Bonds6

About 6-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methylamino]-N-methylpyridine-3-sulfonamide

6-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methylamino]-N-methylpyridine-3-sulfonamide (PubChem CID 133299090) has the molecular formula C17H20F2N4O2S and a molecular weight of 382.44 g/mol. Its IUPAC name is 6-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methylamino]-N-methylpyridine-3-sulfonamide.

Molecular Properties

Compound Name6-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methylamino]-N-methylpyridine-3-sulfonamide
PubChem CID133299090
Molecular FormulaC17H20F2N4O2S
Molecular Weight382.44 g/mol
Exact Mass382.13
IUPAC Name6-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methylamino]-N-methylpyridine-3-sulfonamide
SMILESCNS(=O)(=O)c1ccc(NCC2CCN(c3ccc(F)c(F)c3)C2)nc1
InChIInChI=1S/C17H20F2N4O2S/c1-20-26(24,25)14-3-5-17(22-10-14)21-9-12-6-7-23(11-12)13-2-4-15(18)16(19)8-13/h2-5,8,10,12,20H,6-7,9,11H2,1H3,(H,21,22)
InChIKeyVJEWLKHZNCYXIO-UHFFFAOYSA-N
XLogP2.21
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methylamino]-N-methylpyridine-3-sulfonamide?
The IUPAC name of 6-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methylamino]-N-methylpyridine-3-sulfonamide (CID 133299090) is 6-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methylamino]-N-methylpyridine-3-sulfonamide.
What is the SMILES notation for 6-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methylamino]-N-methylpyridine-3-sulfonamide?
The canonical SMILES for 6-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methylamino]-N-methylpyridine-3-sulfonamide is CNS(=O)(=O)c1ccc(NCC2CCN(c3ccc(F)c(F)c3)C2)nc1.
What is the InChIKey of 6-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methylamino]-N-methylpyridine-3-sulfonamide?
The InChIKey is VJEWLKHZNCYXIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F2N4O2S/c1-20-26(24,25)14-3-5-17(22-10-14)21-9-12-6-7-23(11-12)13-2-4-15(18)16(19)8-13/h2-5,8,10,12,20H,6-7,9,11H2,1H3,(H,21,22).
What are the key properties of 6-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methylamino]-N-methylpyridine-3-sulfonamide?
6-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methylamino]-N-methylpyridine-3-sulfonamide has a molecular weight of 382.44 g/mol, XLogP of 2.21, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methylamino]-N-methylpyridine-3-sulfonamide is sourced from PubChem (CID 133299090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).