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

C23H38FN3O3S — CID 118376590

IUPACN-[4-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-fluoroanilino]methyl]cyclohexyl]-2-methylpropane-2-sulfonamide
SMILESC[C@@H]1CN(c2cc(F)ccc2NCC2CCC(NS(=O)(=O)C(C)(C)C)CC2)C[C@H](C)O1
InChIInChI=1S/C23H38FN3O3S/c1-16-14-27(15-17(2)30-16)22-12-19(24)8-11-21(22)25-13-18-6-9-20(10-7-18)26-31(28,29)23(3,4)5/h8,11-12,16-18,20,25-26H,6-7,9-10,13-15H2,1-5H3/t16-,17+,18?,20?
InChIKeyBKLYFISVTITGQX-ZVBHREPYSA-N
MW455.64 g/mol
LogP4.13
Rot. Bonds6

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

N-[4-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-fluoroanilino]methyl]cyclohexyl]-2-methylpropane-2-sulfonamide (PubChem CID 118376590) has the molecular formula C23H38FN3O3S and a molecular weight of 455.64 g/mol. Its IUPAC name is N-[4-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-fluoroanilino]methyl]cyclohexyl]-2-methylpropane-2-sulfonamide.

Molecular Properties

Compound NameN-[4-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-fluoroanilino]methyl]cyclohexyl]-2-methylpropane-2-sulfonamide
PubChem CID118376590
Molecular FormulaC23H38FN3O3S
Molecular Weight455.64 g/mol
Exact Mass455.26
IUPAC NameN-[4-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-fluoroanilino]methyl]cyclohexyl]-2-methylpropane-2-sulfonamide
SMILESC[C@@H]1CN(c2cc(F)ccc2NCC2CCC(NS(=O)(=O)C(C)(C)C)CC2)C[C@H](C)O1
InChIInChI=1S/C23H38FN3O3S/c1-16-14-27(15-17(2)30-16)22-12-19(24)8-11-21(22)25-13-18-6-9-20(10-7-18)26-31(28,29)23(3,4)5/h8,11-12,16-18,20,25-26H,6-7,9-10,13-15H2,1-5H3/t16-,17+,18?,20?
InChIKeyBKLYFISVTITGQX-ZVBHREPYSA-N
XLogP4.13
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.64
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-fluoroanilino]methyl]cyclohexyl]-2-methylpropane-2-sulfonamide?
The IUPAC name of N-[4-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-fluoroanilino]methyl]cyclohexyl]-2-methylpropane-2-sulfonamide (CID 118376590) is N-[4-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-fluoroanilino]methyl]cyclohexyl]-2-methylpropane-2-sulfonamide.
What is the SMILES notation for N-[4-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-fluoroanilino]methyl]cyclohexyl]-2-methylpropane-2-sulfonamide?
The canonical SMILES for N-[4-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-fluoroanilino]methyl]cyclohexyl]-2-methylpropane-2-sulfonamide is C[C@@H]1CN(c2cc(F)ccc2NCC2CCC(NS(=O)(=O)C(C)(C)C)CC2)C[C@H](C)O1.
What is the InChIKey of N-[4-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-fluoroanilino]methyl]cyclohexyl]-2-methylpropane-2-sulfonamide?
The InChIKey is BKLYFISVTITGQX-ZVBHREPYSA-N. The full InChI is InChI=1S/C23H38FN3O3S/c1-16-14-27(15-17(2)30-16)22-12-19(24)8-11-21(22)25-13-18-6-9-20(10-7-18)26-31(28,29)23(3,4)5/h8,11-12,16-18,20,25-26H,6-7,9-10,13-15H2,1-5H3/t16-,17+,18?,20?.
What are the key properties of N-[4-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-fluoroanilino]methyl]cyclohexyl]-2-methylpropane-2-sulfonamide?
N-[4-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-fluoroanilino]methyl]cyclohexyl]-2-methylpropane-2-sulfonamide has a molecular weight of 455.64 g/mol, XLogP of 4.13, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-fluoroanilino]methyl]cyclohexyl]-2-methylpropane-2-sulfonamide is sourced from PubChem (CID 118376590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).