5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[[(1R,2R)-2-[(1R,5S)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]cyclohexyl]amino]benzenesulfonamide

C23H27ClF2N4O3S — CID 134429652

IUPAC5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[[(1R,2R)-2-[(1R,5S)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]cyclohexyl]amino]benzenesulfonamide
SMILESO=S(=O)(Nc1cccc(F)n1)c1cc(Cl)c(N[C@@H]2CCCC[C@H]2N2C[C@@H]3C(CO)[C@@H]3C2)cc1F
InChIInChI=1S/C23H27ClF2N4O3S/c24-16-8-21(34(32,33)29-23-7-3-6-22(26)28-23)17(25)9-19(16)27-18-4-1-2-5-20(18)30-10-13-14(11-30)15(13)12-31/h3,6-9,13-15,18,20,27,31H,1-2,4-5,10-12H2,(H,28,29)/t13-,14+,15?,18-,20-/m1/s1
InChIKeyWSORMSQCXLOEMF-OGUNOSIWSA-N
MW513.01 g/mol
LogP3.71
Rot. Bonds7

About 5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[[(1R,2R)-2-[(1R,5S)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]cyclohexyl]amino]benzenesulfonamide

5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[[(1R,2R)-2-[(1R,5S)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]cyclohexyl]amino]benzenesulfonamide (PubChem CID 134429652) has the molecular formula C23H27ClF2N4O3S and a molecular weight of 513.01 g/mol. Its IUPAC name is 5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[[(1R,2R)-2-[(1R,5S)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]cyclohexyl]amino]benzenesulfonamide.

Molecular Properties

Compound Name5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[[(1R,2R)-2-[(1R,5S)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]cyclohexyl]amino]benzenesulfonamide
PubChem CID134429652
Molecular FormulaC23H27ClF2N4O3S
Molecular Weight513.01 g/mol
Exact Mass512.15
IUPAC Name5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[[(1R,2R)-2-[(1R,5S)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]cyclohexyl]amino]benzenesulfonamide
SMILESO=S(=O)(Nc1cccc(F)n1)c1cc(Cl)c(N[C@@H]2CCCC[C@H]2N2C[C@@H]3C(CO)[C@@H]3C2)cc1F
InChIInChI=1S/C23H27ClF2N4O3S/c24-16-8-21(34(32,33)29-23-7-3-6-22(26)28-23)17(25)9-19(16)27-18-4-1-2-5-20(18)30-10-13-14(11-30)15(13)12-31/h3,6-9,13-15,18,20,27,31H,1-2,4-5,10-12H2,(H,28,29)/t13-,14+,15?,18-,20-/m1/s1
InChIKeyWSORMSQCXLOEMF-OGUNOSIWSA-N
XLogP3.71
TPSA94.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.01
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[(1R,5S)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]cyclohexyl]amino]benzenesulfonamide?
The IUPAC name of 5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[[(1R,2R)-2-[(1R,5S)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]cyclohexyl]amino]benzenesulfonamide (CID 134429652) is 5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[[(1R,2R)-2-[(1R,5S)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]cyclohexyl]amino]benzenesulfonamide.
What is the SMILES notation for 5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[[(1R,2R)-2-[(1R,5S)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]cyclohexyl]amino]benzenesulfonamide?
The canonical SMILES for 5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[[(1R,2R)-2-[(1R,5S)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]cyclohexyl]amino]benzenesulfonamide is O=S(=O)(Nc1cccc(F)n1)c1cc(Cl)c(N[C@@H]2CCCC[C@H]2N2C[C@@H]3C(CO)[C@@H]3C2)cc1F.
What is the InChIKey of 5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[[(1R,2R)-2-[(1R,5S)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]cyclohexyl]amino]benzenesulfonamide?
The InChIKey is WSORMSQCXLOEMF-OGUNOSIWSA-N. The full InChI is InChI=1S/C23H27ClF2N4O3S/c24-16-8-21(34(32,33)29-23-7-3-6-22(26)28-23)17(25)9-19(16)27-18-4-1-2-5-20(18)30-10-13-14(11-30)15(13)12-31/h3,6-9,13-15,18,20,27,31H,1-2,4-5,10-12H2,(H,28,29)/t13-,14+,15?,18-,20-/m1/s1.
What are the key properties of 5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[[(1R,2R)-2-[(1R,5S)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]cyclohexyl]amino]benzenesulfonamide?
5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-[[(1R,2R)-2-[(1R,5S)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]cyclohexyl]amino]benzenesulfonamide has a molecular weight of 513.01 g/mol, XLogP of 3.71, 7 rotatable bonds, 3 hydrogen bond donors, and 6 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-[(1R,5S)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]cyclohexyl]amino]benzenesulfonamide is sourced from PubChem (CID 134429652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).