5-chloro-2-fluoro-4-[[(1S,2S)-2-piperidin-1-ylcyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide

C21H27ClFN5O2S — CID 134438292

IUPAC5-chloro-2-fluoro-4-[[(1S,2S)-2-piperidin-1-ylcyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide
SMILESO=S(=O)(Nc1ccncn1)c1cc(Cl)c(N[C@H]2CCCC[C@@H]2N2CCCCC2)cc1F
InChIInChI=1S/C21H27ClFN5O2S/c22-15-12-20(31(29,30)27-21-8-9-24-14-25-21)16(23)13-18(15)26-17-6-2-3-7-19(17)28-10-4-1-5-11-28/h8-9,12-14,17,19,26H,1-7,10-11H2,(H,24,25,27)/t17-,19-/m0/s1
InChIKeyXBIMSUQQJIOALF-HKUYNNGSSA-N
MW468.00 g/mol
LogP4.28
Rot. Bonds6

About 5-chloro-2-fluoro-4-[[(1S,2S)-2-piperidin-1-ylcyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide

5-chloro-2-fluoro-4-[[(1S,2S)-2-piperidin-1-ylcyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide (PubChem CID 134438292) has the molecular formula C21H27ClFN5O2S and a molecular weight of 468.00 g/mol. Its IUPAC name is 5-chloro-2-fluoro-4-[[(1S,2S)-2-piperidin-1-ylcyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide.

Molecular Properties

Compound Name5-chloro-2-fluoro-4-[[(1S,2S)-2-piperidin-1-ylcyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide
PubChem CID134438292
Molecular FormulaC21H27ClFN5O2S
Molecular Weight468.00 g/mol
Exact Mass467.16
IUPAC Name5-chloro-2-fluoro-4-[[(1S,2S)-2-piperidin-1-ylcyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide
SMILESO=S(=O)(Nc1ccncn1)c1cc(Cl)c(N[C@H]2CCCC[C@@H]2N2CCCCC2)cc1F
InChIInChI=1S/C21H27ClFN5O2S/c22-15-12-20(31(29,30)27-21-8-9-24-14-25-21)16(23)13-18(15)26-17-6-2-3-7-19(17)28-10-4-1-5-11-28/h8-9,12-14,17,19,26H,1-7,10-11H2,(H,24,25,27)/t17-,19-/m0/s1
InChIKeyXBIMSUQQJIOALF-HKUYNNGSSA-N
XLogP4.28
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.00
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-fluoro-4-[[(1S,2S)-2-piperidin-1-ylcyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide?
The IUPAC name of 5-chloro-2-fluoro-4-[[(1S,2S)-2-piperidin-1-ylcyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide (CID 134438292) is 5-chloro-2-fluoro-4-[[(1S,2S)-2-piperidin-1-ylcyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide.
What is the SMILES notation for 5-chloro-2-fluoro-4-[[(1S,2S)-2-piperidin-1-ylcyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide?
The canonical SMILES for 5-chloro-2-fluoro-4-[[(1S,2S)-2-piperidin-1-ylcyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide is O=S(=O)(Nc1ccncn1)c1cc(Cl)c(N[C@H]2CCCC[C@@H]2N2CCCCC2)cc1F.
What is the InChIKey of 5-chloro-2-fluoro-4-[[(1S,2S)-2-piperidin-1-ylcyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide?
The InChIKey is XBIMSUQQJIOALF-HKUYNNGSSA-N. The full InChI is InChI=1S/C21H27ClFN5O2S/c22-15-12-20(31(29,30)27-21-8-9-24-14-25-21)16(23)13-18(15)26-17-6-2-3-7-19(17)28-10-4-1-5-11-28/h8-9,12-14,17,19,26H,1-7,10-11H2,(H,24,25,27)/t17-,19-/m0/s1.
What are the key properties of 5-chloro-2-fluoro-4-[[(1S,2S)-2-piperidin-1-ylcyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide?
5-chloro-2-fluoro-4-[[(1S,2S)-2-piperidin-1-ylcyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide has a molecular weight of 468.00 g/mol, XLogP of 4.28, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-fluoro-4-[[(1S,2S)-2-piperidin-1-ylcyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide is sourced from PubChem (CID 134438292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).