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

C20H34FN3O3S — CID 118376793

IUPACN-[5-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-fluoroanilino]pentyl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)NCCCCCNc1ccc(F)cc1N1C[C@@H](C)O[C@@H](C)C1
InChIInChI=1S/C20H34FN3O3S/c1-15(2)28(25,26)23-11-7-5-6-10-22-19-9-8-18(21)12-20(19)24-13-16(3)27-17(4)14-24/h8-9,12,15-17,22-23H,5-7,10-11,13-14H2,1-4H3/t16-,17+
InChIKeyQVGMJYNQPYPXKJ-CALCHBBNSA-N
MW415.58 g/mol
LogP3.35
Rot. Bonds10

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

N-[5-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-fluoroanilino]pentyl]propane-2-sulfonamide (PubChem CID 118376793) has the molecular formula C20H34FN3O3S and a molecular weight of 415.58 g/mol. Its IUPAC name is N-[5-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-fluoroanilino]pentyl]propane-2-sulfonamide.

Molecular Properties

Compound NameN-[5-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-fluoroanilino]pentyl]propane-2-sulfonamide
PubChem CID118376793
Molecular FormulaC20H34FN3O3S
Molecular Weight415.58 g/mol
Exact Mass415.23
IUPAC NameN-[5-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-fluoroanilino]pentyl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)NCCCCCNc1ccc(F)cc1N1C[C@@H](C)O[C@@H](C)C1
InChIInChI=1S/C20H34FN3O3S/c1-15(2)28(25,26)23-11-7-5-6-10-22-19-9-8-18(21)12-20(19)24-13-16(3)27-17(4)14-24/h8-9,12,15-17,22-23H,5-7,10-11,13-14H2,1-4H3/t16-,17+
InChIKeyQVGMJYNQPYPXKJ-CALCHBBNSA-N
XLogP3.35
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.58
LogP ≤ 53.35
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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Related Compounds

N-(4-fluorophenyl)-2-morpholin-4-ylethanesulfonamide
CID 76335733
Ethanesulfonanilide, N-(2-morpholinopropyl)-
CID 24837905
1-N-ethyl-4-(morpholine-4-sulfonyl)benzene-1,2-diamine
CID 3867121
N-(2-morpholin-4-ylphenyl)benzenesulfonamide
CID 2813420
N-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-fluorophenyl]-1-(2-morpholin-4-ylethyl)piperidin-4-amine
CID 75447109
N-(2-anilinoethyl)-1-[(2R)-6,6-dimethyl-1,4-dioxan-2-yl]methanesulfonamide
CID 164631292
N-(2-anilinoethyl)-1-[(2R)-1,4-dioxan-2-yl]methanesulfonamide
CID 164639924
3-[4-(4-Fluorophenyl)piperazin-1-ium-1-yl]propane-1-sulfonate
CID 8439929
4-fluoro-1-N-(2-morpholin-4-ylethyl)benzene-1,2-diamine
CID 17609645
N-[2-(2,6-dimethylmorpholin-4-yl)-4-fluorophenyl]-4-(propan-2-ylsulfonylamino)piperidine-1-carboxamide
CID 20629397
4-(tert-butylsulfonylamino)-N-[2-(2,6-dimethylmorpholin-4-yl)-4-fluorophenyl]piperidine-1-carboxamide
CID 20629400
N-[2-(2,6-dimethylmorpholin-4-yl)-4-fluorophenyl]-5-(propan-2-ylsulfonylamino)pentanamide
CID 20629401

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-fluoroanilino]pentyl]propane-2-sulfonamide?
The IUPAC name of N-[5-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-fluoroanilino]pentyl]propane-2-sulfonamide (CID 118376793) is N-[5-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-fluoroanilino]pentyl]propane-2-sulfonamide.
What is the SMILES notation for N-[5-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-fluoroanilino]pentyl]propane-2-sulfonamide?
The canonical SMILES for N-[5-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-fluoroanilino]pentyl]propane-2-sulfonamide is CC(C)S(=O)(=O)NCCCCCNc1ccc(F)cc1N1C[C@@H](C)O[C@@H](C)C1.
What is the InChIKey of N-[5-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-fluoroanilino]pentyl]propane-2-sulfonamide?
The InChIKey is QVGMJYNQPYPXKJ-CALCHBBNSA-N. The full InChI is InChI=1S/C20H34FN3O3S/c1-15(2)28(25,26)23-11-7-5-6-10-22-19-9-8-18(21)12-20(19)24-13-16(3)27-17(4)14-24/h8-9,12,15-17,22-23H,5-7,10-11,13-14H2,1-4H3/t16-,17+.
What are the key properties of N-[5-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-fluoroanilino]pentyl]propane-2-sulfonamide?
N-[5-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-fluoroanilino]pentyl]propane-2-sulfonamide has a molecular weight of 415.58 g/mol, XLogP of 3.35, 10 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]propane-2-sulfonamide is sourced from PubChem (CID 118376793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).