5-chloro-2-fluoro-4-[[(1S)-1-(2-fluorophenyl)propyl]amino]-N-(6-fluoro-2-pyridinyl)benzenesulfonamide

C20H17ClF3N3O2S — CID 134585545

IUPAC5-chloro-2-fluoro-4-[[(1S)-1-(2-fluorophenyl)propyl]amino]-N-(6-fluoro-2-pyridinyl)benzenesulfonamide
SMILESCC[C@H](Nc1cc(F)c(S(=O)(=O)Nc2cccc(F)n2)cc1Cl)c1ccccc1F
InChIInChI=1S/C20H17ClF3N3O2S/c1-2-16(12-6-3-4-7-14(12)22)25-17-11-15(23)18(10-13(17)21)30(28,29)27-20-9-5-8-19(24)26-20/h3-11,16,25H,2H2,1H3,(H,26,27)/t16-/m0/s1
InChIKeyPCQVMNXOYADURQ-INIZCTEOSA-N
MW455.89 g/mol
LogP5.52
Rot. Bonds7

About 5-chloro-2-fluoro-4-[[(1S)-1-(2-fluorophenyl)propyl]amino]-N-(6-fluoro-2-pyridinyl)benzenesulfonamide

5-chloro-2-fluoro-4-[[(1S)-1-(2-fluorophenyl)propyl]amino]-N-(6-fluoro-2-pyridinyl)benzenesulfonamide (PubChem CID 134585545) has the molecular formula C20H17ClF3N3O2S and a molecular weight of 455.89 g/mol. Its IUPAC name is 5-chloro-2-fluoro-4-[[(1S)-1-(2-fluorophenyl)propyl]amino]-N-(6-fluoro-2-pyridinyl)benzenesulfonamide.

Molecular Properties

Compound Name5-chloro-2-fluoro-4-[[(1S)-1-(2-fluorophenyl)propyl]amino]-N-(6-fluoro-2-pyridinyl)benzenesulfonamide
PubChem CID134585545
Molecular FormulaC20H17ClF3N3O2S
Molecular Weight455.89 g/mol
Exact Mass455.07
IUPAC Name5-chloro-2-fluoro-4-[[(1S)-1-(2-fluorophenyl)propyl]amino]-N-(6-fluoro-2-pyridinyl)benzenesulfonamide
SMILESCC[C@H](Nc1cc(F)c(S(=O)(=O)Nc2cccc(F)n2)cc1Cl)c1ccccc1F
InChIInChI=1S/C20H17ClF3N3O2S/c1-2-16(12-6-3-4-7-14(12)22)25-17-11-15(23)18(10-13(17)21)30(28,29)27-20-9-5-8-19(24)26-20/h3-11,16,25H,2H2,1H3,(H,26,27)/t16-/m0/s1
InChIKeyPCQVMNXOYADURQ-INIZCTEOSA-N
XLogP5.52
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.89
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-4-[[(1S)-1-(2-fluorophenyl)propyl]amino]-N-(6-fluoro-2-pyridinyl)benzenesulfonamide?
The IUPAC name of 5-chloro-2-fluoro-4-[[(1S)-1-(2-fluorophenyl)propyl]amino]-N-(6-fluoro-2-pyridinyl)benzenesulfonamide (CID 134585545) is 5-chloro-2-fluoro-4-[[(1S)-1-(2-fluorophenyl)propyl]amino]-N-(6-fluoro-2-pyridinyl)benzenesulfonamide.
What is the SMILES notation for 5-chloro-2-fluoro-4-[[(1S)-1-(2-fluorophenyl)propyl]amino]-N-(6-fluoro-2-pyridinyl)benzenesulfonamide?
The canonical SMILES for 5-chloro-2-fluoro-4-[[(1S)-1-(2-fluorophenyl)propyl]amino]-N-(6-fluoro-2-pyridinyl)benzenesulfonamide is CC[C@H](Nc1cc(F)c(S(=O)(=O)Nc2cccc(F)n2)cc1Cl)c1ccccc1F.
What is the InChIKey of 5-chloro-2-fluoro-4-[[(1S)-1-(2-fluorophenyl)propyl]amino]-N-(6-fluoro-2-pyridinyl)benzenesulfonamide?
The InChIKey is PCQVMNXOYADURQ-INIZCTEOSA-N. The full InChI is InChI=1S/C20H17ClF3N3O2S/c1-2-16(12-6-3-4-7-14(12)22)25-17-11-15(23)18(10-13(17)21)30(28,29)27-20-9-5-8-19(24)26-20/h3-11,16,25H,2H2,1H3,(H,26,27)/t16-/m0/s1.
What are the key properties of 5-chloro-2-fluoro-4-[[(1S)-1-(2-fluorophenyl)propyl]amino]-N-(6-fluoro-2-pyridinyl)benzenesulfonamide?
5-chloro-2-fluoro-4-[[(1S)-1-(2-fluorophenyl)propyl]amino]-N-(6-fluoro-2-pyridinyl)benzenesulfonamide has a molecular weight of 455.89 g/mol, XLogP of 5.52, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-fluoro-4-[[(1S)-1-(2-fluorophenyl)propyl]amino]-N-(6-fluoro-2-pyridinyl)benzenesulfonamide is sourced from PubChem (CID 134585545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).