5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylamino)benzenesulfonamide

C19H21ClF2N4O2S — CID 118109168

IUPAC5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylamino)benzenesulfonamide
SMILESO=S(=O)(Nc1cccc(F)n1)c1cc(Cl)c(NCC23CCCN2CCC3)cc1F
InChIInChI=1S/C19H21ClF2N4O2S/c20-13-10-16(29(27,28)25-18-5-1-4-17(22)24-18)14(21)11-15(13)23-12-19-6-2-8-26(19)9-3-7-19/h1,4-5,10-11,23H,2-3,6-9,12H2,(H,24,25)
InChIKeyDGRMYFOOKNVOCV-UHFFFAOYSA-N
MW442.92 g/mol
LogP3.85
Rot. Bonds6

About 5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylamino)benzenesulfonamide

5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylamino)benzenesulfonamide (PubChem CID 118109168) has the molecular formula C19H21ClF2N4O2S and a molecular weight of 442.92 g/mol. Its IUPAC name is 5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylamino)benzenesulfonamide.

Molecular Properties

Compound Name5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylamino)benzenesulfonamide
PubChem CID118109168
Molecular FormulaC19H21ClF2N4O2S
Molecular Weight442.92 g/mol
Exact Mass442.10
IUPAC Name5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylamino)benzenesulfonamide
SMILESO=S(=O)(Nc1cccc(F)n1)c1cc(Cl)c(NCC23CCCN2CCC3)cc1F
InChIInChI=1S/C19H21ClF2N4O2S/c20-13-10-16(29(27,28)25-18-5-1-4-17(22)24-18)14(21)11-15(13)23-12-19-6-2-8-26(19)9-3-7-19/h1,4-5,10-11,23H,2-3,6-9,12H2,(H,24,25)
InChIKeyDGRMYFOOKNVOCV-UHFFFAOYSA-N
XLogP3.85
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.92
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylamino)benzenesulfonamide?
The IUPAC name of 5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylamino)benzenesulfonamide (CID 118109168) is 5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylamino)benzenesulfonamide.
What is the SMILES notation for 5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylamino)benzenesulfonamide?
The canonical SMILES for 5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylamino)benzenesulfonamide is O=S(=O)(Nc1cccc(F)n1)c1cc(Cl)c(NCC23CCCN2CCC3)cc1F.
What is the InChIKey of 5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylamino)benzenesulfonamide?
The InChIKey is DGRMYFOOKNVOCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClF2N4O2S/c20-13-10-16(29(27,28)25-18-5-1-4-17(22)24-18)14(21)11-15(13)23-12-19-6-2-8-26(19)9-3-7-19/h1,4-5,10-11,23H,2-3,6-9,12H2,(H,24,25).
What are the key properties of 5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylamino)benzenesulfonamide?
5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylamino)benzenesulfonamide has a molecular weight of 442.92 g/mol, XLogP of 3.85, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylamino)benzenesulfonamide is sourced from PubChem (CID 118109168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).