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

C19H15Cl2F2N3O2S — CID 134585643

IUPAC5-chloro-4-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide
SMILESC[C@H](Nc1cc(F)c(S(=O)(=O)Nc2cccc(F)n2)cc1Cl)c1ccccc1Cl
InChIInChI=1S/C19H15Cl2F2N3O2S/c1-11(12-5-2-3-6-13(12)20)24-16-10-15(22)17(9-14(16)21)29(27,28)26-19-8-4-7-18(23)25-19/h2-11,24H,1H3,(H,25,26)/t11-/m0/s1
InChIKeyFTJZTQMVRHEWEQ-NSHDSACASA-N
MW458.32 g/mol
LogP5.64
Rot. Bonds6

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

5-chloro-4-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide (PubChem CID 134585643) has the molecular formula C19H15Cl2F2N3O2S and a molecular weight of 458.32 g/mol. Its IUPAC name is 5-chloro-4-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide.

Molecular Properties

Compound Name5-chloro-4-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide
PubChem CID134585643
Molecular FormulaC19H15Cl2F2N3O2S
Molecular Weight458.32 g/mol
Exact Mass457.02
IUPAC Name5-chloro-4-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide
SMILESC[C@H](Nc1cc(F)c(S(=O)(=O)Nc2cccc(F)n2)cc1Cl)c1ccccc1Cl
InChIInChI=1S/C19H15Cl2F2N3O2S/c1-11(12-5-2-3-6-13(12)20)24-16-10-15(22)17(9-14(16)21)29(27,28)26-19-8-4-7-18(23)25-19/h2-11,24H,1H3,(H,25,26)/t11-/m0/s1
InChIKeyFTJZTQMVRHEWEQ-NSHDSACASA-N
XLogP5.64
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.32
LogP ≤ 55.64
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 109
CID 129135800
US10227338, Example 110
CID 129136095
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
US10457654, Example 85
CID 134429595
US10457654, Example 106
CID 134429598
US10457654, Example 99
CID 134429599
US10457654, Example 110
CID 134429601

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide?
The IUPAC name of 5-chloro-4-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide (CID 134585643) is 5-chloro-4-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide.
What is the SMILES notation for 5-chloro-4-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide?
The canonical SMILES for 5-chloro-4-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide is C[C@H](Nc1cc(F)c(S(=O)(=O)Nc2cccc(F)n2)cc1Cl)c1ccccc1Cl.
What is the InChIKey of 5-chloro-4-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide?
The InChIKey is FTJZTQMVRHEWEQ-NSHDSACASA-N. The full InChI is InChI=1S/C19H15Cl2F2N3O2S/c1-11(12-5-2-3-6-13(12)20)24-16-10-15(22)17(9-14(16)21)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-4-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide?
5-chloro-4-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide has a molecular weight of 458.32 g/mol, XLogP of 5.64, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide is sourced from PubChem (CID 134585643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).