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

C19H15ClF3N3O2S — CID 134585316

IUPAC5-chloro-2-fluoro-4-[[(1S)-1-(2-fluorophenyl)ethyl]amino]-N-(6-fluoro-2-pyridinyl)benzenesulfonamide
SMILESC[C@H](Nc1cc(F)c(S(=O)(=O)Nc2cccc(F)n2)cc1Cl)c1ccccc1F
InChIInChI=1S/C19H15ClF3N3O2S/c1-11(12-5-2-3-6-14(12)21)24-16-10-15(22)17(9-13(16)20)29(27,28)26-19-8-4-7-18(23)25-19/h2-11,24H,1H3,(H,25,26)/t11-/m0/s1
InChIKeySHHXSEMTUZYMJD-NSHDSACASA-N
MW441.86 g/mol
LogP5.13
Rot. Bonds6

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

5-chloro-2-fluoro-4-[[(1S)-1-(2-fluorophenyl)ethyl]amino]-N-(6-fluoro-2-pyridinyl)benzenesulfonamide (PubChem CID 134585316) has the molecular formula C19H15ClF3N3O2S and a molecular weight of 441.86 g/mol. Its IUPAC name is 5-chloro-2-fluoro-4-[[(1S)-1-(2-fluorophenyl)ethyl]amino]-N-(6-fluoro-2-pyridinyl)benzenesulfonamide.

Molecular Properties

Compound Name5-chloro-2-fluoro-4-[[(1S)-1-(2-fluorophenyl)ethyl]amino]-N-(6-fluoro-2-pyridinyl)benzenesulfonamide
PubChem CID134585316
Molecular FormulaC19H15ClF3N3O2S
Molecular Weight441.86 g/mol
Exact Mass441.05
IUPAC Name5-chloro-2-fluoro-4-[[(1S)-1-(2-fluorophenyl)ethyl]amino]-N-(6-fluoro-2-pyridinyl)benzenesulfonamide
SMILESC[C@H](Nc1cc(F)c(S(=O)(=O)Nc2cccc(F)n2)cc1Cl)c1ccccc1F
InChIInChI=1S/C19H15ClF3N3O2S/c1-11(12-5-2-3-6-14(12)21)24-16-10-15(22)17(9-13(16)20)29(27,28)26-19-8-4-7-18(23)25-19/h2-11,24H,1H3,(H,25,26)/t11-/m0/s1
InChIKeySHHXSEMTUZYMJD-NSHDSACASA-N
XLogP5.13
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.86
LogP ≤ 55.13
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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Related Compounds

5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylamino)benzenesulfonamide
CID 118109168
US10227338, Example 112
CID 129135790
US10227338, Example 109
CID 129135800
US10227338, Example 113
CID 129135839
US10227338, Example 104
CID 129135889
US10227338, Example 110
CID 129136095
US10227338, Example 106
CID 129136099
US10246453, Example 260
CID 132141569
WO2018030466, Example 120
CID 134263772
US10457654, Example 35
CID 134429575
US10457654, Example 55
CID 134429582
US10457654, Example 63
CID 134429592

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-fluoro-4-[[(1S)-1-(2-fluorophenyl)ethyl]amino]-N-(6-fluoro-2-pyridinyl)benzenesulfonamide?
The IUPAC name of 5-chloro-2-fluoro-4-[[(1S)-1-(2-fluorophenyl)ethyl]amino]-N-(6-fluoro-2-pyridinyl)benzenesulfonamide (CID 134585316) is 5-chloro-2-fluoro-4-[[(1S)-1-(2-fluorophenyl)ethyl]amino]-N-(6-fluoro-2-pyridinyl)benzenesulfonamide.
What is the SMILES notation for 5-chloro-2-fluoro-4-[[(1S)-1-(2-fluorophenyl)ethyl]amino]-N-(6-fluoro-2-pyridinyl)benzenesulfonamide?
The canonical SMILES for 5-chloro-2-fluoro-4-[[(1S)-1-(2-fluorophenyl)ethyl]amino]-N-(6-fluoro-2-pyridinyl)benzenesulfonamide is C[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)ethyl]amino]-N-(6-fluoro-2-pyridinyl)benzenesulfonamide?
The InChIKey is SHHXSEMTUZYMJD-NSHDSACASA-N. The full InChI is InChI=1S/C19H15ClF3N3O2S/c1-11(12-5-2-3-6-14(12)21)24-16-10-15(22)17(9-13(16)20)29(27,28)26-19-8-4-7-18(23)25-19/h2-11,24H,1H3,(H,25,26)/t11-/m0/s1.
What are the key properties of 5-chloro-2-fluoro-4-[[(1S)-1-(2-fluorophenyl)ethyl]amino]-N-(6-fluoro-2-pyridinyl)benzenesulfonamide?
5-chloro-2-fluoro-4-[[(1S)-1-(2-fluorophenyl)ethyl]amino]-N-(6-fluoro-2-pyridinyl)benzenesulfonamide has a molecular weight of 441.86 g/mol, XLogP of 5.13, 6 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)ethyl]amino]-N-(6-fluoro-2-pyridinyl)benzenesulfonamide is sourced from PubChem (CID 134585316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).