N-[5-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-fluoroanilino]pentyl]-2-methylpropane-2-sulfonamide

C21H36FN3O3S — CID 118376796

IUPACN-[5-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-fluoroanilino]pentyl]-2-methylpropane-2-sulfonamide
SMILESC[C@@H]1CN(c2cc(F)ccc2NCCCCCNS(=O)(=O)C(C)(C)C)C[C@H](C)O1
InChIInChI=1S/C21H36FN3O3S/c1-16-14-25(15-17(2)28-16)20-13-18(22)9-10-19(20)23-11-7-6-8-12-24-29(26,27)21(3,4)5/h9-10,13,16-17,23-24H,6-8,11-12,14-15H2,1-5H3/t16-,17+
InChIKeyVESLMWZDKFPSIE-CALCHBBNSA-N
MW429.60 g/mol
LogP3.74
Rot. Bonds9

About N-[5-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-fluoroanilino]pentyl]-2-methylpropane-2-sulfonamide

N-[5-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-fluoroanilino]pentyl]-2-methylpropane-2-sulfonamide (PubChem CID 118376796) has the molecular formula C21H36FN3O3S and a molecular weight of 429.60 g/mol. Its IUPAC name is N-[5-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-fluoroanilino]pentyl]-2-methylpropane-2-sulfonamide.

Molecular Properties

Compound NameN-[5-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-fluoroanilino]pentyl]-2-methylpropane-2-sulfonamide
PubChem CID118376796
Molecular FormulaC21H36FN3O3S
Molecular Weight429.60 g/mol
Exact Mass429.25
IUPAC NameN-[5-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-fluoroanilino]pentyl]-2-methylpropane-2-sulfonamide
SMILESC[C@@H]1CN(c2cc(F)ccc2NCCCCCNS(=O)(=O)C(C)(C)C)C[C@H](C)O1
InChIInChI=1S/C21H36FN3O3S/c1-16-14-25(15-17(2)28-16)20-13-18(22)9-10-19(20)23-11-7-6-8-12-24-29(26,27)21(3,4)5/h9-10,13,16-17,23-24H,6-8,11-12,14-15H2,1-5H3/t16-,17+
InChIKeyVESLMWZDKFPSIE-CALCHBBNSA-N
XLogP3.74
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.60
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-fluoroanilino]pentyl]-2-methylpropane-2-sulfonamide?
The IUPAC name of N-[5-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-fluoroanilino]pentyl]-2-methylpropane-2-sulfonamide (CID 118376796) is N-[5-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-fluoroanilino]pentyl]-2-methylpropane-2-sulfonamide.
What is the SMILES notation for N-[5-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-fluoroanilino]pentyl]-2-methylpropane-2-sulfonamide?
The canonical SMILES for N-[5-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-fluoroanilino]pentyl]-2-methylpropane-2-sulfonamide is C[C@@H]1CN(c2cc(F)ccc2NCCCCCNS(=O)(=O)C(C)(C)C)C[C@H](C)O1.
What is the InChIKey of N-[5-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-fluoroanilino]pentyl]-2-methylpropane-2-sulfonamide?
The InChIKey is VESLMWZDKFPSIE-CALCHBBNSA-N. The full InChI is InChI=1S/C21H36FN3O3S/c1-16-14-25(15-17(2)28-16)20-13-18(22)9-10-19(20)23-11-7-6-8-12-24-29(26,27)21(3,4)5/h9-10,13,16-17,23-24H,6-8,11-12,14-15H2,1-5H3/t16-,17+.
What are the key properties of N-[5-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-fluoroanilino]pentyl]-2-methylpropane-2-sulfonamide?
N-[5-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-fluoroanilino]pentyl]-2-methylpropane-2-sulfonamide has a molecular weight of 429.60 g/mol, XLogP of 3.74, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-fluoroanilino]pentyl]-2-methylpropane-2-sulfonamide is sourced from PubChem (CID 118376796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).