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

C21H25ClFN5O2S — CID 134429627

IUPAC4-[[(1S,2S)-2-(3-azabicyclo[3.1.0]hexan-3-yl)cyclohexyl]amino]-5-chloro-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
SMILESO=S(=O)(Nc1ccncn1)c1cc(Cl)c(N[C@H]2CCCC[C@@H]2N2CC3CC3C2)cc1F
InChIInChI=1S/C21H25ClFN5O2S/c22-15-8-20(31(29,30)27-21-5-6-24-12-25-21)16(23)9-18(15)26-17-3-1-2-4-19(17)28-10-13-7-14(13)11-28/h5-6,8-9,12-14,17,19,26H,1-4,7,10-11H2,(H,24,25,27)/t13?,14?,17-,19-/m0/s1
InChIKeyFSDBTNZAHSAATN-YGDNTTNZSA-N
MW465.98 g/mol
LogP3.74
Rot. Bonds6

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

4-[[(1S,2S)-2-(3-azabicyclo[3.1.0]hexan-3-yl)cyclohexyl]amino]-5-chloro-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide (PubChem CID 134429627) has the molecular formula C21H25ClFN5O2S and a molecular weight of 465.98 g/mol. Its IUPAC name is 4-[[(1S,2S)-2-(3-azabicyclo[3.1.0]hexan-3-yl)cyclohexyl]amino]-5-chloro-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-[[(1S,2S)-2-(3-azabicyclo[3.1.0]hexan-3-yl)cyclohexyl]amino]-5-chloro-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
PubChem CID134429627
Molecular FormulaC21H25ClFN5O2S
Molecular Weight465.98 g/mol
Exact Mass465.14
IUPAC Name4-[[(1S,2S)-2-(3-azabicyclo[3.1.0]hexan-3-yl)cyclohexyl]amino]-5-chloro-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide
SMILESO=S(=O)(Nc1ccncn1)c1cc(Cl)c(N[C@H]2CCCC[C@@H]2N2CC3CC3C2)cc1F
InChIInChI=1S/C21H25ClFN5O2S/c22-15-8-20(31(29,30)27-21-5-6-24-12-25-21)16(23)9-18(15)26-17-3-1-2-4-19(17)28-10-13-7-14(13)11-28/h5-6,8-9,12-14,17,19,26H,1-4,7,10-11H2,(H,24,25,27)/t13?,14?,17-,19-/m0/s1
InChIKeyFSDBTNZAHSAATN-YGDNTTNZSA-N
XLogP3.74
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.98
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1S,2S)-2-(3-azabicyclo[3.1.0]hexan-3-yl)cyclohexyl]amino]-5-chloro-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The IUPAC name of 4-[[(1S,2S)-2-(3-azabicyclo[3.1.0]hexan-3-yl)cyclohexyl]amino]-5-chloro-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide (CID 134429627) is 4-[[(1S,2S)-2-(3-azabicyclo[3.1.0]hexan-3-yl)cyclohexyl]amino]-5-chloro-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide.
What is the SMILES notation for 4-[[(1S,2S)-2-(3-azabicyclo[3.1.0]hexan-3-yl)cyclohexyl]amino]-5-chloro-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The canonical SMILES for 4-[[(1S,2S)-2-(3-azabicyclo[3.1.0]hexan-3-yl)cyclohexyl]amino]-5-chloro-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide is O=S(=O)(Nc1ccncn1)c1cc(Cl)c(N[C@H]2CCCC[C@@H]2N2CC3CC3C2)cc1F.
What is the InChIKey of 4-[[(1S,2S)-2-(3-azabicyclo[3.1.0]hexan-3-yl)cyclohexyl]amino]-5-chloro-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
The InChIKey is FSDBTNZAHSAATN-YGDNTTNZSA-N. The full InChI is InChI=1S/C21H25ClFN5O2S/c22-15-8-20(31(29,30)27-21-5-6-24-12-25-21)16(23)9-18(15)26-17-3-1-2-4-19(17)28-10-13-7-14(13)11-28/h5-6,8-9,12-14,17,19,26H,1-4,7,10-11H2,(H,24,25,27)/t13?,14?,17-,19-/m0/s1.
What are the key properties of 4-[[(1S,2S)-2-(3-azabicyclo[3.1.0]hexan-3-yl)cyclohexyl]amino]-5-chloro-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide?
4-[[(1S,2S)-2-(3-azabicyclo[3.1.0]hexan-3-yl)cyclohexyl]amino]-5-chloro-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide has a molecular weight of 465.98 g/mol, XLogP of 3.74, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S,2S)-2-(3-azabicyclo[3.1.0]hexan-3-yl)cyclohexyl]amino]-5-chloro-2-fluoro-N-pyrimidin-4-ylbenzenesulfonamide is sourced from PubChem (CID 134429627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).