N-[(1S,2S)-2-[4-[(2-cyanophenyl)methoxy]phenyl]-2-fluorocyclohexyl]propane-2-sulfonamide

C23H27FN2O3S — CID 10137568

IUPACN-[(1S,2S)-2-[4-[(2-cyanophenyl)methoxy]phenyl]-2-fluorocyclohexyl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)N[C@H]1CCCC[C@]1(F)c1ccc(OCc2ccccc2C#N)cc1
InChIInChI=1S/C23H27FN2O3S/c1-17(2)30(27,28)26-22-9-5-6-14-23(22,24)20-10-12-21(13-11-20)29-16-19-8-4-3-7-18(19)15-25/h3-4,7-8,10-13,17,22,26H,5-6,9,14,16H2,1-2H3/t22-,23-/m0/s1
InChIKeyHVIURXZYIARSNQ-GOTSBHOMSA-N
MW430.55 g/mol
LogP4.57
Rot. Bonds7

About N-[(1S,2S)-2-[4-[(2-cyanophenyl)methoxy]phenyl]-2-fluorocyclohexyl]propane-2-sulfonamide

N-[(1S,2S)-2-[4-[(2-cyanophenyl)methoxy]phenyl]-2-fluorocyclohexyl]propane-2-sulfonamide (PubChem CID 10137568) has the molecular formula C23H27FN2O3S and a molecular weight of 430.55 g/mol. Its IUPAC name is N-[(1S,2S)-2-[4-[(2-cyanophenyl)methoxy]phenyl]-2-fluorocyclohexyl]propane-2-sulfonamide.

Molecular Properties

Compound NameN-[(1S,2S)-2-[4-[(2-cyanophenyl)methoxy]phenyl]-2-fluorocyclohexyl]propane-2-sulfonamide
PubChem CID10137568
Molecular FormulaC23H27FN2O3S
Molecular Weight430.55 g/mol
Exact Mass430.17
IUPAC NameN-[(1S,2S)-2-[4-[(2-cyanophenyl)methoxy]phenyl]-2-fluorocyclohexyl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)N[C@H]1CCCC[C@]1(F)c1ccc(OCc2ccccc2C#N)cc1
InChIInChI=1S/C23H27FN2O3S/c1-17(2)30(27,28)26-22-9-5-6-14-23(22,24)20-10-12-21(13-11-20)29-16-19-8-4-3-7-18(19)15-25/h3-4,7-8,10-13,17,22,26H,5-6,9,14,16H2,1-2H3/t22-,23-/m0/s1
InChIKeyHVIURXZYIARSNQ-GOTSBHOMSA-N
XLogP4.57
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-2-[4-[(2-cyanophenyl)methoxy]phenyl]-2-fluorocyclohexyl]propane-2-sulfonamide?
The IUPAC name of N-[(1S,2S)-2-[4-[(2-cyanophenyl)methoxy]phenyl]-2-fluorocyclohexyl]propane-2-sulfonamide (CID 10137568) is N-[(1S,2S)-2-[4-[(2-cyanophenyl)methoxy]phenyl]-2-fluorocyclohexyl]propane-2-sulfonamide.
What is the SMILES notation for N-[(1S,2S)-2-[4-[(2-cyanophenyl)methoxy]phenyl]-2-fluorocyclohexyl]propane-2-sulfonamide?
The canonical SMILES for N-[(1S,2S)-2-[4-[(2-cyanophenyl)methoxy]phenyl]-2-fluorocyclohexyl]propane-2-sulfonamide is CC(C)S(=O)(=O)N[C@H]1CCCC[C@]1(F)c1ccc(OCc2ccccc2C#N)cc1.
What is the InChIKey of N-[(1S,2S)-2-[4-[(2-cyanophenyl)methoxy]phenyl]-2-fluorocyclohexyl]propane-2-sulfonamide?
The InChIKey is HVIURXZYIARSNQ-GOTSBHOMSA-N. The full InChI is InChI=1S/C23H27FN2O3S/c1-17(2)30(27,28)26-22-9-5-6-14-23(22,24)20-10-12-21(13-11-20)29-16-19-8-4-3-7-18(19)15-25/h3-4,7-8,10-13,17,22,26H,5-6,9,14,16H2,1-2H3/t22-,23-/m0/s1.
What are the key properties of N-[(1S,2S)-2-[4-[(2-cyanophenyl)methoxy]phenyl]-2-fluorocyclohexyl]propane-2-sulfonamide?
N-[(1S,2S)-2-[4-[(2-cyanophenyl)methoxy]phenyl]-2-fluorocyclohexyl]propane-2-sulfonamide has a molecular weight of 430.55 g/mol, XLogP of 4.57, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-2-[4-[(2-cyanophenyl)methoxy]phenyl]-2-fluorocyclohexyl]propane-2-sulfonamide is sourced from PubChem (CID 10137568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).