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

C22H27ClFN5O3S — CID 134438332

IUPAC5-chloro-2-fluoro-4-[[(1S,2S)-2-[(5S)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide
SMILESO=S(=O)(Nc1ccncn1)c1cc(Cl)c(N[C@H]2CCCC[C@@H]2N2CC3C(CO)[C@H]3C2)cc1F
InChIInChI=1S/C22H27ClFN5O3S/c23-16-7-21(33(31,32)28-22-5-6-25-12-26-22)17(24)8-19(16)27-18-3-1-2-4-20(18)29-9-13-14(10-29)15(13)11-30/h5-8,12-15,18,20,27,30H,1-4,9-11H2,(H,25,26,28)/t13-,14?,15?,18-,20-/m0/s1
InChIKeyUNAFRTAWLQPTSD-QGDDZJRMSA-N
MW496.01 g/mol
LogP2.96
Rot. Bonds7

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

5-chloro-2-fluoro-4-[[(1S,2S)-2-[(5S)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide (PubChem CID 134438332) has the molecular formula C22H27ClFN5O3S and a molecular weight of 496.01 g/mol. Its IUPAC name is 5-chloro-2-fluoro-4-[[(1S,2S)-2-[(5S)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide.

Molecular Properties

Compound Name5-chloro-2-fluoro-4-[[(1S,2S)-2-[(5S)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide
PubChem CID134438332
Molecular FormulaC22H27ClFN5O3S
Molecular Weight496.01 g/mol
Exact Mass495.15
IUPAC Name5-chloro-2-fluoro-4-[[(1S,2S)-2-[(5S)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide
SMILESO=S(=O)(Nc1ccncn1)c1cc(Cl)c(N[C@H]2CCCC[C@@H]2N2CC3C(CO)[C@H]3C2)cc1F
InChIInChI=1S/C22H27ClFN5O3S/c23-16-7-21(33(31,32)28-22-5-6-25-12-26-22)17(24)8-19(16)27-18-3-1-2-4-20(18)29-9-13-14(10-29)15(13)11-30/h5-8,12-15,18,20,27,30H,1-4,9-11H2,(H,25,26,28)/t13-,14?,15?,18-,20-/m0/s1
InChIKeyUNAFRTAWLQPTSD-QGDDZJRMSA-N
XLogP2.96
TPSA107.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.01
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 5-chloro-2-fluoro-4-[[(1S,2S)-2-[(5S)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-fluoro-4-[[(1S,2S)-2-[(5S)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide?
The IUPAC name of 5-chloro-2-fluoro-4-[[(1S,2S)-2-[(5S)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide (CID 134438332) is 5-chloro-2-fluoro-4-[[(1S,2S)-2-[(5S)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide.
What is the SMILES notation for 5-chloro-2-fluoro-4-[[(1S,2S)-2-[(5S)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide?
The canonical SMILES for 5-chloro-2-fluoro-4-[[(1S,2S)-2-[(5S)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide is O=S(=O)(Nc1ccncn1)c1cc(Cl)c(N[C@H]2CCCC[C@@H]2N2CC3C(CO)[C@H]3C2)cc1F.
What is the InChIKey of 5-chloro-2-fluoro-4-[[(1S,2S)-2-[(5S)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide?
The InChIKey is UNAFRTAWLQPTSD-QGDDZJRMSA-N. The full InChI is InChI=1S/C22H27ClFN5O3S/c23-16-7-21(33(31,32)28-22-5-6-25-12-26-22)17(24)8-19(16)27-18-3-1-2-4-20(18)29-9-13-14(10-29)15(13)11-30/h5-8,12-15,18,20,27,30H,1-4,9-11H2,(H,25,26,28)/t13-,14?,15?,18-,20-/m0/s1.
What are the key properties of 5-chloro-2-fluoro-4-[[(1S,2S)-2-[(5S)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide?
5-chloro-2-fluoro-4-[[(1S,2S)-2-[(5S)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide has a molecular weight of 496.01 g/mol, XLogP of 2.96, 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-[(5S)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]cyclohexyl]amino]-N-pyrimidin-4-ylbenzenesulfonamide is sourced from PubChem (CID 134438332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).