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

C20H25ClFN5O3S — CID 134429589

IUPAC5-chloro-2-fluoro-4-[[(1S,2S)-2-(3-hydroxypyrrolidin-1-yl)cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide
SMILESO=S(=O)(Nc1ccncn1)c1cc(Cl)c(N[C@H]2CCCC[C@@H]2N2CCC(O)C2)cc1F
InChIInChI=1S/C20H25ClFN5O3S/c21-14-9-19(31(29,30)26-20-5-7-23-12-24-20)15(22)10-17(14)25-16-3-1-2-4-18(16)27-8-6-13(28)11-27/h5,7,9-10,12-13,16,18,25,28H,1-4,6,8,11H2,(H,23,24,26)/t13?,16-,18-/m0/s1
InChIKeyUQLDWVXSXBLOBG-DLJHKNHVSA-N
MW469.97 g/mol
LogP2.86
Rot. Bonds6

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

5-chloro-2-fluoro-4-[[(1S,2S)-2-(3-hydroxypyrrolidin-1-yl)cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide (PubChem CID 134429589) has the molecular formula C20H25ClFN5O3S and a molecular weight of 469.97 g/mol. Its IUPAC name is 5-chloro-2-fluoro-4-[[(1S,2S)-2-(3-hydroxypyrrolidin-1-yl)cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide.

Molecular Properties

Compound Name5-chloro-2-fluoro-4-[[(1S,2S)-2-(3-hydroxypyrrolidin-1-yl)cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide
PubChem CID134429589
Molecular FormulaC20H25ClFN5O3S
Molecular Weight469.97 g/mol
Exact Mass469.14
IUPAC Name5-chloro-2-fluoro-4-[[(1S,2S)-2-(3-hydroxypyrrolidin-1-yl)cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide
SMILESO=S(=O)(Nc1ccncn1)c1cc(Cl)c(N[C@H]2CCCC[C@@H]2N2CCC(O)C2)cc1F
InChIInChI=1S/C20H25ClFN5O3S/c21-14-9-19(31(29,30)26-20-5-7-23-12-24-20)15(22)10-17(14)25-16-3-1-2-4-18(16)27-8-6-13(28)11-27/h5,7,9-10,12-13,16,18,25,28H,1-4,6,8,11H2,(H,23,24,26)/t13?,16-,18-/m0/s1
InChIKeyUQLDWVXSXBLOBG-DLJHKNHVSA-N
XLogP2.86
TPSA107.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.97
LogP ≤ 52.86
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-(3-hydroxypyrrolidin-1-yl)cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide?
The IUPAC name of 5-chloro-2-fluoro-4-[[(1S,2S)-2-(3-hydroxypyrrolidin-1-yl)cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide (CID 134429589) is 5-chloro-2-fluoro-4-[[(1S,2S)-2-(3-hydroxypyrrolidin-1-yl)cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide.
What is the SMILES notation for 5-chloro-2-fluoro-4-[[(1S,2S)-2-(3-hydroxypyrrolidin-1-yl)cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide?
The canonical SMILES for 5-chloro-2-fluoro-4-[[(1S,2S)-2-(3-hydroxypyrrolidin-1-yl)cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide is O=S(=O)(Nc1ccncn1)c1cc(Cl)c(N[C@H]2CCCC[C@@H]2N2CCC(O)C2)cc1F.
What is the InChIKey of 5-chloro-2-fluoro-4-[[(1S,2S)-2-(3-hydroxypyrrolidin-1-yl)cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide?
The InChIKey is UQLDWVXSXBLOBG-DLJHKNHVSA-N. The full InChI is InChI=1S/C20H25ClFN5O3S/c21-14-9-19(31(29,30)26-20-5-7-23-12-24-20)15(22)10-17(14)25-16-3-1-2-4-18(16)27-8-6-13(28)11-27/h5,7,9-10,12-13,16,18,25,28H,1-4,6,8,11H2,(H,23,24,26)/t13?,16-,18-/m0/s1.
What are the key properties of 5-chloro-2-fluoro-4-[[(1S,2S)-2-(3-hydroxypyrrolidin-1-yl)cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide?
5-chloro-2-fluoro-4-[[(1S,2S)-2-(3-hydroxypyrrolidin-1-yl)cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide has a molecular weight of 469.97 g/mol, XLogP of 2.86, 6 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-(3-hydroxypyrrolidin-1-yl)cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide is sourced from PubChem (CID 134429589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).