5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[5-(pyrrolidin-2-ylmethylamino)pentylamino]benzenesulfonamide

C21H28ClF2N5O2S — CID 134522730

IUPAC5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[5-(pyrrolidin-2-ylmethylamino)pentylamino]benzenesulfonamide
SMILESO=S(=O)(Nc1cccc(F)n1)c1cc(Cl)c(NCCCCCNCC2CCCN2)cc1F
InChIInChI=1S/C21H28ClF2N5O2S/c22-16-12-19(32(30,31)29-21-8-4-7-20(24)28-21)17(23)13-18(16)27-10-3-1-2-9-25-14-15-6-5-11-26-15/h4,7-8,12-13,15,25-27H,1-3,5-6,9-11,14H2,(H,28,29)
InChIKeyGNVRFJIPYLWOPB-UHFFFAOYSA-N
MW488.00 g/mol
LogP3.74
Rot. Bonds12

About 5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[5-(pyrrolidin-2-ylmethylamino)pentylamino]benzenesulfonamide

5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[5-(pyrrolidin-2-ylmethylamino)pentylamino]benzenesulfonamide (PubChem CID 134522730) has the molecular formula C21H28ClF2N5O2S and a molecular weight of 488.00 g/mol. Its IUPAC name is 5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[5-(pyrrolidin-2-ylmethylamino)pentylamino]benzenesulfonamide.

Molecular Properties

Compound Name5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[5-(pyrrolidin-2-ylmethylamino)pentylamino]benzenesulfonamide
PubChem CID134522730
Molecular FormulaC21H28ClF2N5O2S
Molecular Weight488.00 g/mol
Exact Mass487.16
IUPAC Name5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[5-(pyrrolidin-2-ylmethylamino)pentylamino]benzenesulfonamide
SMILESO=S(=O)(Nc1cccc(F)n1)c1cc(Cl)c(NCCCCCNCC2CCCN2)cc1F
InChIInChI=1S/C21H28ClF2N5O2S/c22-16-12-19(32(30,31)29-21-8-4-7-20(24)28-21)17(23)13-18(16)27-10-3-1-2-9-25-14-15-6-5-11-26-15/h4,7-8,12-13,15,25-27H,1-3,5-6,9-11,14H2,(H,28,29)
InChIKeyGNVRFJIPYLWOPB-UHFFFAOYSA-N
XLogP3.74
TPSA95.15 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.00
LogP ≤ 53.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-[5-(pyrrolidin-2-ylmethylamino)pentylamino]benzenesulfonamide?
The IUPAC name of 5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[5-(pyrrolidin-2-ylmethylamino)pentylamino]benzenesulfonamide (CID 134522730) is 5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[5-(pyrrolidin-2-ylmethylamino)pentylamino]benzenesulfonamide.
What is the SMILES notation for 5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[5-(pyrrolidin-2-ylmethylamino)pentylamino]benzenesulfonamide?
The canonical SMILES for 5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[5-(pyrrolidin-2-ylmethylamino)pentylamino]benzenesulfonamide is O=S(=O)(Nc1cccc(F)n1)c1cc(Cl)c(NCCCCCNCC2CCCN2)cc1F.
What is the InChIKey of 5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[5-(pyrrolidin-2-ylmethylamino)pentylamino]benzenesulfonamide?
The InChIKey is GNVRFJIPYLWOPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClF2N5O2S/c22-16-12-19(32(30,31)29-21-8-4-7-20(24)28-21)17(23)13-18(16)27-10-3-1-2-9-25-14-15-6-5-11-26-15/h4,7-8,12-13,15,25-27H,1-3,5-6,9-11,14H2,(H,28,29).
What are the key properties of 5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[5-(pyrrolidin-2-ylmethylamino)pentylamino]benzenesulfonamide?
5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[5-(pyrrolidin-2-ylmethylamino)pentylamino]benzenesulfonamide has a molecular weight of 488.00 g/mol, XLogP of 3.74, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[5-(pyrrolidin-2-ylmethylamino)pentylamino]benzenesulfonamide is sourced from PubChem (CID 134522730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).