5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]amino]benzenesulfonamide

C21H25ClF2N4O2S — CID 134429599

IUPAC5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]amino]benzenesulfonamide
SMILESO=S(=O)(Nc1cccc(F)n1)c1cc(Cl)c(N[C@H]2CCCC[C@@H]2N2CCCC2)cc1F
InChIInChI=1S/C21H25ClF2N4O2S/c22-14-12-19(31(29,30)27-21-9-5-8-20(24)26-21)15(23)13-17(14)25-16-6-1-2-7-18(16)28-10-3-4-11-28/h5,8-9,12-13,16,18,25H,1-4,6-7,10-11H2,(H,26,27)/t16-,18-/m0/s1
InChIKeyCNJWKIPJIARDRJ-WMZOPIPTSA-N
MW470.97 g/mol
LogP4.63
Rot. Bonds6

About 5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]amino]benzenesulfonamide

5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]amino]benzenesulfonamide (PubChem CID 134429599) has the molecular formula C21H25ClF2N4O2S and a molecular weight of 470.97 g/mol. Its IUPAC name is 5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]amino]benzenesulfonamide.

Molecular Properties

Compound Name5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]amino]benzenesulfonamide
PubChem CID134429599
Molecular FormulaC21H25ClF2N4O2S
Molecular Weight470.97 g/mol
Exact Mass470.14
IUPAC Name5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]amino]benzenesulfonamide
SMILESO=S(=O)(Nc1cccc(F)n1)c1cc(Cl)c(N[C@H]2CCCC[C@@H]2N2CCCC2)cc1F
InChIInChI=1S/C21H25ClF2N4O2S/c22-14-12-19(31(29,30)27-21-9-5-8-20(24)26-21)15(23)13-17(14)25-16-6-1-2-7-18(16)28-10-3-4-11-28/h5,8-9,12-13,16,18,25H,1-4,6-7,10-11H2,(H,26,27)/t16-,18-/m0/s1
InChIKeyCNJWKIPJIARDRJ-WMZOPIPTSA-N
XLogP4.63
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.97
LogP ≤ 54.63
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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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 113
CID 129135839
US10227338, Example 104
CID 129135889
US10227338, Example 147
CID 129136198
US10227338, Example 149
CID 129136274
US10227338, Example 125
CID 129136275
US10246453, Example 260
CID 132141569
US10457654, Example 11
CID 134429552
US10457654, Example 35
CID 134429575
US10457654, Example 55
CID 134429582
US10457654, Example 60
CID 134429588

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]amino]benzenesulfonamide?
The IUPAC name of 5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]amino]benzenesulfonamide (CID 134429599) is 5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]amino]benzenesulfonamide.
What is the SMILES notation for 5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]amino]benzenesulfonamide?
The canonical SMILES for 5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]amino]benzenesulfonamide is O=S(=O)(Nc1cccc(F)n1)c1cc(Cl)c(N[C@H]2CCCC[C@@H]2N2CCCC2)cc1F.
What is the InChIKey of 5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]amino]benzenesulfonamide?
The InChIKey is CNJWKIPJIARDRJ-WMZOPIPTSA-N. The full InChI is InChI=1S/C21H25ClF2N4O2S/c22-14-12-19(31(29,30)27-21-9-5-8-20(24)26-21)15(23)13-17(14)25-16-6-1-2-7-18(16)28-10-3-4-11-28/h5,8-9,12-13,16,18,25H,1-4,6-7,10-11H2,(H,26,27)/t16-,18-/m0/s1.
What are the key properties of 5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]amino]benzenesulfonamide?
5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]amino]benzenesulfonamide has a molecular weight of 470.97 g/mol, XLogP of 4.63, 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-[[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]amino]benzenesulfonamide is sourced from PubChem (CID 134429599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).