N-[(1R,2R)-4,4-difluoro-2-[(4-propan-2-ylphenoxy)methyl]cyclohexyl]ethanesulfonamide

C18H27F2NO3S — CID 70818439

IUPACN-[(1R,2R)-4,4-difluoro-2-[(4-propan-2-ylphenoxy)methyl]cyclohexyl]ethanesulfonamide
SMILESCCS(=O)(=O)N[C@@H]1CCC(F)(F)C[C@H]1COc1ccc(C(C)C)cc1
InChIInChI=1S/C18H27F2NO3S/c1-4-25(22,23)21-17-9-10-18(19,20)11-15(17)12-24-16-7-5-14(6-8-16)13(2)3/h5-8,13,15,17,21H,4,9-12H2,1-3H3/t15-,17+/m0/s1
InChIKeyOSRCJLJSTZWXCA-DOTOQJQBSA-N
MW375.48 g/mol
LogP3.93
Rot. Bonds7

About N-[(1R,2R)-4,4-difluoro-2-[(4-propan-2-ylphenoxy)methyl]cyclohexyl]ethanesulfonamide

N-[(1R,2R)-4,4-difluoro-2-[(4-propan-2-ylphenoxy)methyl]cyclohexyl]ethanesulfonamide (PubChem CID 70818439) has the molecular formula C18H27F2NO3S and a molecular weight of 375.48 g/mol. Its IUPAC name is N-[(1R,2R)-4,4-difluoro-2-[(4-propan-2-ylphenoxy)methyl]cyclohexyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[(1R,2R)-4,4-difluoro-2-[(4-propan-2-ylphenoxy)methyl]cyclohexyl]ethanesulfonamide
PubChem CID70818439
Molecular FormulaC18H27F2NO3S
Molecular Weight375.48 g/mol
Exact Mass375.17
IUPAC NameN-[(1R,2R)-4,4-difluoro-2-[(4-propan-2-ylphenoxy)methyl]cyclohexyl]ethanesulfonamide
SMILESCCS(=O)(=O)N[C@@H]1CCC(F)(F)C[C@H]1COc1ccc(C(C)C)cc1
InChIInChI=1S/C18H27F2NO3S/c1-4-25(22,23)21-17-9-10-18(19,20)11-15(17)12-24-16-7-5-14(6-8-16)13(2)3/h5-8,13,15,17,21H,4,9-12H2,1-3H3/t15-,17+/m0/s1
InChIKeyOSRCJLJSTZWXCA-DOTOQJQBSA-N
XLogP3.93
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.48
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-4,4-difluoro-2-[(4-propan-2-ylphenoxy)methyl]cyclohexyl]ethanesulfonamide?
The IUPAC name of N-[(1R,2R)-4,4-difluoro-2-[(4-propan-2-ylphenoxy)methyl]cyclohexyl]ethanesulfonamide (CID 70818439) is N-[(1R,2R)-4,4-difluoro-2-[(4-propan-2-ylphenoxy)methyl]cyclohexyl]ethanesulfonamide.
What is the SMILES notation for N-[(1R,2R)-4,4-difluoro-2-[(4-propan-2-ylphenoxy)methyl]cyclohexyl]ethanesulfonamide?
The canonical SMILES for N-[(1R,2R)-4,4-difluoro-2-[(4-propan-2-ylphenoxy)methyl]cyclohexyl]ethanesulfonamide is CCS(=O)(=O)N[C@@H]1CCC(F)(F)C[C@H]1COc1ccc(C(C)C)cc1.
What is the InChIKey of N-[(1R,2R)-4,4-difluoro-2-[(4-propan-2-ylphenoxy)methyl]cyclohexyl]ethanesulfonamide?
The InChIKey is OSRCJLJSTZWXCA-DOTOQJQBSA-N. The full InChI is InChI=1S/C18H27F2NO3S/c1-4-25(22,23)21-17-9-10-18(19,20)11-15(17)12-24-16-7-5-14(6-8-16)13(2)3/h5-8,13,15,17,21H,4,9-12H2,1-3H3/t15-,17+/m0/s1.
What are the key properties of N-[(1R,2R)-4,4-difluoro-2-[(4-propan-2-ylphenoxy)methyl]cyclohexyl]ethanesulfonamide?
N-[(1R,2R)-4,4-difluoro-2-[(4-propan-2-ylphenoxy)methyl]cyclohexyl]ethanesulfonamide has a molecular weight of 375.48 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R)-4,4-difluoro-2-[(4-propan-2-ylphenoxy)methyl]cyclohexyl]ethanesulfonamide is sourced from PubChem (CID 70818439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).