5-chloro-2-fluoro-4-[[(1S,2S)-2-[(3S)-3-fluoro-3-(hydroxymethyl)piperidin-1-yl]cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide

C22H28ClF2N5O3S — CID 134429687

IUPAC5-chloro-2-fluoro-4-[[(1S,2S)-2-[(3S)-3-fluoro-3-(hydroxymethyl)piperidin-1-yl]cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide
SMILESO=S(=O)(Nc1ccncn1)c1cc(Cl)c(N[C@H]2CCCC[C@@H]2N2CCC[C@@](F)(CO)C2)cc1F
InChIInChI=1S/C22H28ClF2N5O3S/c23-15-10-20(34(32,33)29-21-6-8-26-14-27-21)16(24)11-18(15)28-17-4-1-2-5-19(17)30-9-3-7-22(25,12-30)13-31/h6,8,10-11,14,17,19,28,31H,1-5,7,9,12-13H2,(H,26,27,29)/t17-,19-,22-/m0/s1
InChIKeyHBBMVTNIDDEKRN-JLMWRMLUSA-N
MW516.01 g/mol
LogP3.59
Rot. Bonds7

About 5-chloro-2-fluoro-4-[[(1S,2S)-2-[(3S)-3-fluoro-3-(hydroxymethyl)piperidin-1-yl]cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide

5-chloro-2-fluoro-4-[[(1S,2S)-2-[(3S)-3-fluoro-3-(hydroxymethyl)piperidin-1-yl]cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide (PubChem CID 134429687) has the molecular formula C22H28ClF2N5O3S and a molecular weight of 516.01 g/mol. Its IUPAC name is 5-chloro-2-fluoro-4-[[(1S,2S)-2-[(3S)-3-fluoro-3-(hydroxymethyl)piperidin-1-yl]cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide.

Molecular Properties

Compound Name5-chloro-2-fluoro-4-[[(1S,2S)-2-[(3S)-3-fluoro-3-(hydroxymethyl)piperidin-1-yl]cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide
PubChem CID134429687
Molecular FormulaC22H28ClF2N5O3S
Molecular Weight516.01 g/mol
Exact Mass515.16
IUPAC Name5-chloro-2-fluoro-4-[[(1S,2S)-2-[(3S)-3-fluoro-3-(hydroxymethyl)piperidin-1-yl]cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide
SMILESO=S(=O)(Nc1ccncn1)c1cc(Cl)c(N[C@H]2CCCC[C@@H]2N2CCC[C@@](F)(CO)C2)cc1F
InChIInChI=1S/C22H28ClF2N5O3S/c23-15-10-20(34(32,33)29-21-6-8-26-14-27-21)16(24)11-18(15)28-17-4-1-2-5-19(17)30-9-3-7-22(25,12-30)13-31/h6,8,10-11,14,17,19,28,31H,1-5,7,9,12-13H2,(H,26,27,29)/t17-,19-,22-/m0/s1
InChIKeyHBBMVTNIDDEKRN-JLMWRMLUSA-N
XLogP3.59
TPSA107.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.01
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-fluoro-4-[[(1S,2S)-2-[(3S)-3-fluoro-3-(hydroxymethyl)piperidin-1-yl]cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide?
The IUPAC name of 5-chloro-2-fluoro-4-[[(1S,2S)-2-[(3S)-3-fluoro-3-(hydroxymethyl)piperidin-1-yl]cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide (CID 134429687) is 5-chloro-2-fluoro-4-[[(1S,2S)-2-[(3S)-3-fluoro-3-(hydroxymethyl)piperidin-1-yl]cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide.
What is the SMILES notation for 5-chloro-2-fluoro-4-[[(1S,2S)-2-[(3S)-3-fluoro-3-(hydroxymethyl)piperidin-1-yl]cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide?
The canonical SMILES for 5-chloro-2-fluoro-4-[[(1S,2S)-2-[(3S)-3-fluoro-3-(hydroxymethyl)piperidin-1-yl]cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide is O=S(=O)(Nc1ccncn1)c1cc(Cl)c(N[C@H]2CCCC[C@@H]2N2CCC[C@@](F)(CO)C2)cc1F.
What is the InChIKey of 5-chloro-2-fluoro-4-[[(1S,2S)-2-[(3S)-3-fluoro-3-(hydroxymethyl)piperidin-1-yl]cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide?
The InChIKey is HBBMVTNIDDEKRN-JLMWRMLUSA-N. The full InChI is InChI=1S/C22H28ClF2N5O3S/c23-15-10-20(34(32,33)29-21-6-8-26-14-27-21)16(24)11-18(15)28-17-4-1-2-5-19(17)30-9-3-7-22(25,12-30)13-31/h6,8,10-11,14,17,19,28,31H,1-5,7,9,12-13H2,(H,26,27,29)/t17-,19-,22-/m0/s1.
What are the key properties of 5-chloro-2-fluoro-4-[[(1S,2S)-2-[(3S)-3-fluoro-3-(hydroxymethyl)piperidin-1-yl]cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide?
5-chloro-2-fluoro-4-[[(1S,2S)-2-[(3S)-3-fluoro-3-(hydroxymethyl)piperidin-1-yl]cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide has a molecular weight of 516.01 g/mol, XLogP of 3.59, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-fluoro-4-[[(1S,2S)-2-[(3S)-3-fluoro-3-(hydroxymethyl)piperidin-1-yl]cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide is sourced from PubChem (CID 134429687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).