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

C22H27ClF2N4O2S — CID 134429606

IUPAC5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[[(1R,2R)-2-piperidin-1-ylcyclohexyl]amino]benzenesulfonamide
SMILESO=S(=O)(Nc1cccc(F)n1)c1cc(Cl)c(N[C@@H]2CCCC[C@H]2N2CCCCC2)cc1F
InChIInChI=1S/C22H27ClF2N4O2S/c23-15-13-20(32(30,31)28-22-10-6-9-21(25)27-22)16(24)14-18(15)26-17-7-2-3-8-19(17)29-11-4-1-5-12-29/h6,9-10,13-14,17,19,26H,1-5,7-8,11-12H2,(H,27,28)/t17-,19-/m1/s1
InChIKeyXOXMSPLLZDPINB-IEBWSBKVSA-N
MW485.00 g/mol
LogP5.02
Rot. Bonds6

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

5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[[(1R,2R)-2-piperidin-1-ylcyclohexyl]amino]benzenesulfonamide (PubChem CID 134429606) has the molecular formula C22H27ClF2N4O2S and a molecular weight of 485.00 g/mol. Its IUPAC name is 5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[[(1R,2R)-2-piperidin-1-ylcyclohexyl]amino]benzenesulfonamide.

Molecular Properties

Compound Name5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[[(1R,2R)-2-piperidin-1-ylcyclohexyl]amino]benzenesulfonamide
PubChem CID134429606
Molecular FormulaC22H27ClF2N4O2S
Molecular Weight485.00 g/mol
Exact Mass484.15
IUPAC Name5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[[(1R,2R)-2-piperidin-1-ylcyclohexyl]amino]benzenesulfonamide
SMILESO=S(=O)(Nc1cccc(F)n1)c1cc(Cl)c(N[C@@H]2CCCC[C@H]2N2CCCCC2)cc1F
InChIInChI=1S/C22H27ClF2N4O2S/c23-15-13-20(32(30,31)28-22-10-6-9-21(25)27-22)16(24)14-18(15)26-17-7-2-3-8-19(17)29-11-4-1-5-12-29/h6,9-10,13-14,17,19,26H,1-5,7-8,11-12H2,(H,27,28)/t17-,19-/m1/s1
InChIKeyXOXMSPLLZDPINB-IEBWSBKVSA-N
XLogP5.02
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.00
LogP ≤ 55.02
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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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[[(1R,2R)-2-piperidin-1-ylcyclohexyl]amino]benzenesulfonamide?
The IUPAC name of 5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[[(1R,2R)-2-piperidin-1-ylcyclohexyl]amino]benzenesulfonamide (CID 134429606) is 5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[[(1R,2R)-2-piperidin-1-ylcyclohexyl]amino]benzenesulfonamide.
What is the SMILES notation for 5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[[(1R,2R)-2-piperidin-1-ylcyclohexyl]amino]benzenesulfonamide?
The canonical SMILES for 5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[[(1R,2R)-2-piperidin-1-ylcyclohexyl]amino]benzenesulfonamide is O=S(=O)(Nc1cccc(F)n1)c1cc(Cl)c(N[C@@H]2CCCC[C@H]2N2CCCCC2)cc1F.
What is the InChIKey of 5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[[(1R,2R)-2-piperidin-1-ylcyclohexyl]amino]benzenesulfonamide?
The InChIKey is XOXMSPLLZDPINB-IEBWSBKVSA-N. The full InChI is InChI=1S/C22H27ClF2N4O2S/c23-15-13-20(32(30,31)28-22-10-6-9-21(25)27-22)16(24)14-18(15)26-17-7-2-3-8-19(17)29-11-4-1-5-12-29/h6,9-10,13-14,17,19,26H,1-5,7-8,11-12H2,(H,27,28)/t17-,19-/m1/s1.
What are the key properties of 5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[[(1R,2R)-2-piperidin-1-ylcyclohexyl]amino]benzenesulfonamide?
5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[[(1R,2R)-2-piperidin-1-ylcyclohexyl]amino]benzenesulfonamide has a molecular weight of 485.00 g/mol, XLogP of 5.02, 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-[[(1R,2R)-2-piperidin-1-ylcyclohexyl]amino]benzenesulfonamide is sourced from PubChem (CID 134429606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).