N-[4-[[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-fluoroanilino]methyl]cyclohexyl]propane-2-sulfonamide

C22H36FN3O3S — CID 59231152

IUPACN-[4-[[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-fluoroanilino]methyl]cyclohexyl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)NC1CCC(CNc2cc(F)cc(N3C[C@@H](C)O[C@@H](C)C3)c2)CC1
InChIInChI=1S/C22H36FN3O3S/c1-15(2)30(27,28)25-20-7-5-18(6-8-20)12-24-21-9-19(23)10-22(11-21)26-13-16(3)29-17(4)14-26/h9-11,15-18,20,24-25H,5-8,12-14H2,1-4H3/t16-,17+,18?,20?
InChIKeyVMWFEGMAZQCSPR-ZVBHREPYSA-N
MW441.61 g/mol
LogP3.74
Rot. Bonds7

About N-[4-[[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-fluoroanilino]methyl]cyclohexyl]propane-2-sulfonamide

N-[4-[[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-fluoroanilino]methyl]cyclohexyl]propane-2-sulfonamide (PubChem CID 59231152) has the molecular formula C22H36FN3O3S and a molecular weight of 441.61 g/mol. Its IUPAC name is N-[4-[[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-fluoroanilino]methyl]cyclohexyl]propane-2-sulfonamide.

Molecular Properties

Compound NameN-[4-[[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-fluoroanilino]methyl]cyclohexyl]propane-2-sulfonamide
PubChem CID59231152
Molecular FormulaC22H36FN3O3S
Molecular Weight441.61 g/mol
Exact Mass441.25
IUPAC NameN-[4-[[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-fluoroanilino]methyl]cyclohexyl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)NC1CCC(CNc2cc(F)cc(N3C[C@@H](C)O[C@@H](C)C3)c2)CC1
InChIInChI=1S/C22H36FN3O3S/c1-15(2)30(27,28)25-20-7-5-18(6-8-20)12-24-21-9-19(23)10-22(11-21)26-13-16(3)29-17(4)14-26/h9-11,15-18,20,24-25H,5-8,12-14H2,1-4H3/t16-,17+,18?,20?
InChIKeyVMWFEGMAZQCSPR-ZVBHREPYSA-N
XLogP3.74
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.61
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-fluoroanilino]methyl]cyclohexyl]propane-2-sulfonamide?
The IUPAC name of N-[4-[[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-fluoroanilino]methyl]cyclohexyl]propane-2-sulfonamide (CID 59231152) is N-[4-[[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-fluoroanilino]methyl]cyclohexyl]propane-2-sulfonamide.
What is the SMILES notation for N-[4-[[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-fluoroanilino]methyl]cyclohexyl]propane-2-sulfonamide?
The canonical SMILES for N-[4-[[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-fluoroanilino]methyl]cyclohexyl]propane-2-sulfonamide is CC(C)S(=O)(=O)NC1CCC(CNc2cc(F)cc(N3C[C@@H](C)O[C@@H](C)C3)c2)CC1.
What is the InChIKey of N-[4-[[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-fluoroanilino]methyl]cyclohexyl]propane-2-sulfonamide?
The InChIKey is VMWFEGMAZQCSPR-ZVBHREPYSA-N. The full InChI is InChI=1S/C22H36FN3O3S/c1-15(2)30(27,28)25-20-7-5-18(6-8-20)12-24-21-9-19(23)10-22(11-21)26-13-16(3)29-17(4)14-26/h9-11,15-18,20,24-25H,5-8,12-14H2,1-4H3/t16-,17+,18?,20?.
What are the key properties of N-[4-[[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-fluoroanilino]methyl]cyclohexyl]propane-2-sulfonamide?
N-[4-[[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-fluoroanilino]methyl]cyclohexyl]propane-2-sulfonamide has a molecular weight of 441.61 g/mol, XLogP of 3.74, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-fluoroanilino]methyl]cyclohexyl]propane-2-sulfonamide is sourced from PubChem (CID 59231152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).