N-[(1S,2S)-2-[4-[(3,5-difluorophenyl)methoxy]phenyl]-2-fluorocyclohexyl]propane-2-sulfonamide

C22H26F3NO3S — CID 10203686

IUPACN-[(1S,2S)-2-[4-[(3,5-difluorophenyl)methoxy]phenyl]-2-fluorocyclohexyl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)N[C@H]1CCCC[C@]1(F)c1ccc(OCc2cc(F)cc(F)c2)cc1
InChIInChI=1S/C22H26F3NO3S/c1-15(2)30(27,28)26-21-5-3-4-10-22(21,25)17-6-8-20(9-7-17)29-14-16-11-18(23)13-19(24)12-16/h6-9,11-13,15,21,26H,3-5,10,14H2,1-2H3/t21-,22-/m0/s1
InChIKeyVVFDEWWHDABUFM-VXKWHMMOSA-N
MW441.52 g/mol
LogP4.98
Rot. Bonds7

About N-[(1S,2S)-2-[4-[(3,5-difluorophenyl)methoxy]phenyl]-2-fluorocyclohexyl]propane-2-sulfonamide

N-[(1S,2S)-2-[4-[(3,5-difluorophenyl)methoxy]phenyl]-2-fluorocyclohexyl]propane-2-sulfonamide (PubChem CID 10203686) has the molecular formula C22H26F3NO3S and a molecular weight of 441.52 g/mol. Its IUPAC name is N-[(1S,2S)-2-[4-[(3,5-difluorophenyl)methoxy]phenyl]-2-fluorocyclohexyl]propane-2-sulfonamide.

Molecular Properties

Compound NameN-[(1S,2S)-2-[4-[(3,5-difluorophenyl)methoxy]phenyl]-2-fluorocyclohexyl]propane-2-sulfonamide
PubChem CID10203686
Molecular FormulaC22H26F3NO3S
Molecular Weight441.52 g/mol
Exact Mass441.16
IUPAC NameN-[(1S,2S)-2-[4-[(3,5-difluorophenyl)methoxy]phenyl]-2-fluorocyclohexyl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)N[C@H]1CCCC[C@]1(F)c1ccc(OCc2cc(F)cc(F)c2)cc1
InChIInChI=1S/C22H26F3NO3S/c1-15(2)30(27,28)26-21-5-3-4-10-22(21,25)17-6-8-20(9-7-17)29-14-16-11-18(23)13-19(24)12-16/h6-9,11-13,15,21,26H,3-5,10,14H2,1-2H3/t21-,22-/m0/s1
InChIKeyVVFDEWWHDABUFM-VXKWHMMOSA-N
XLogP4.98
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.52
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-2-[4-[(3,5-difluorophenyl)methoxy]phenyl]-2-fluorocyclohexyl]propane-2-sulfonamide?
The IUPAC name of N-[(1S,2S)-2-[4-[(3,5-difluorophenyl)methoxy]phenyl]-2-fluorocyclohexyl]propane-2-sulfonamide (CID 10203686) is N-[(1S,2S)-2-[4-[(3,5-difluorophenyl)methoxy]phenyl]-2-fluorocyclohexyl]propane-2-sulfonamide.
What is the SMILES notation for N-[(1S,2S)-2-[4-[(3,5-difluorophenyl)methoxy]phenyl]-2-fluorocyclohexyl]propane-2-sulfonamide?
The canonical SMILES for N-[(1S,2S)-2-[4-[(3,5-difluorophenyl)methoxy]phenyl]-2-fluorocyclohexyl]propane-2-sulfonamide is CC(C)S(=O)(=O)N[C@H]1CCCC[C@]1(F)c1ccc(OCc2cc(F)cc(F)c2)cc1.
What is the InChIKey of N-[(1S,2S)-2-[4-[(3,5-difluorophenyl)methoxy]phenyl]-2-fluorocyclohexyl]propane-2-sulfonamide?
The InChIKey is VVFDEWWHDABUFM-VXKWHMMOSA-N. The full InChI is InChI=1S/C22H26F3NO3S/c1-15(2)30(27,28)26-21-5-3-4-10-22(21,25)17-6-8-20(9-7-17)29-14-16-11-18(23)13-19(24)12-16/h6-9,11-13,15,21,26H,3-5,10,14H2,1-2H3/t21-,22-/m0/s1.
What are the key properties of N-[(1S,2S)-2-[4-[(3,5-difluorophenyl)methoxy]phenyl]-2-fluorocyclohexyl]propane-2-sulfonamide?
N-[(1S,2S)-2-[4-[(3,5-difluorophenyl)methoxy]phenyl]-2-fluorocyclohexyl]propane-2-sulfonamide has a molecular weight of 441.52 g/mol, XLogP of 4.98, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-2-[4-[(3,5-difluorophenyl)methoxy]phenyl]-2-fluorocyclohexyl]propane-2-sulfonamide is sourced from PubChem (CID 10203686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).