N-[(1S,2R)-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

C44H52F6N2O6S2 — CID 159194917

IUPACN-[(1S,2R)-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
SMILESCC(C)S(=O)(=O)N[C@H]1CCCC[C@@]1(F)c1ccc(OCc2cc(F)cc(F)c2)cc1.CC(C)S(=O)(=O)N[C@H]1CCCC[C@]1(F)c1ccc(OCc2cc(F)cc(F)c2)cc1
InChIInChI=1S/2C22H26F3NO3S/c2*1-15(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/h2*6-9,11-13,15,21,26H,3-5,10,14H2,1-2H3/t21-,22+;21-,22-/m00/s1
InChIKeyKONSQXNGEGSTFP-MDPNGRSTSA-N
MW883.03 g/mol
LogP9.96
Rot. Bonds14

About N-[(1S,2R)-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

N-[(1S,2R)-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 159194917) has the molecular formula C44H52F6N2O6S2 and a molecular weight of 883.03 g/mol. Its IUPAC name is N-[(1S,2R)-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.

Molecular Properties

Compound NameN-[(1S,2R)-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 CID159194917
Molecular FormulaC44H52F6N2O6S2
Molecular Weight883.03 g/mol
Exact Mass882.32
IUPAC NameN-[(1S,2R)-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
SMILESCC(C)S(=O)(=O)N[C@H]1CCCC[C@@]1(F)c1ccc(OCc2cc(F)cc(F)c2)cc1.CC(C)S(=O)(=O)N[C@H]1CCCC[C@]1(F)c1ccc(OCc2cc(F)cc(F)c2)cc1
InChIInChI=1S/2C22H26F3NO3S/c2*1-15(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/h2*6-9,11-13,15,21,26H,3-5,10,14H2,1-2H3/t21-,22+;21-,22-/m00/s1
InChIKeyKONSQXNGEGSTFP-MDPNGRSTSA-N
XLogP9.96
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500883.03
LogP ≤ 59.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R)-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?
The IUPAC name of N-[(1S,2R)-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 (CID 159194917) is N-[(1S,2R)-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.
What is the SMILES notation for N-[(1S,2R)-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?
The canonical SMILES for N-[(1S,2R)-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 is CC(C)S(=O)(=O)N[C@H]1CCCC[C@@]1(F)c1ccc(OCc2cc(F)cc(F)c2)cc1.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,2R)-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?
The InChIKey is KONSQXNGEGSTFP-MDPNGRSTSA-N. The full InChI is InChI=1S/2C22H26F3NO3S/c2*1-15(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/h2*6-9,11-13,15,21,26H,3-5,10,14H2,1-2H3/t21-,22+;21-,22-/m00/s1.
What are the key properties of N-[(1S,2R)-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?
N-[(1S,2R)-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 883.03 g/mol, XLogP of 9.96, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R)-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 is sourced from PubChem (CID 159194917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).