N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-3-[(2,5-dioxopyrrolidin-3-yl)methoxy]propane-1-sulfonamide

C20H27FN2O6S — CID 146426259

IUPACN-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-3-[(2,5-dioxopyrrolidin-3-yl)methoxy]propane-1-sulfonamide
SMILESC[C@@H](NS(=O)(=O)CCCOCC1CC(=O)NC1=O)c1ccc(F)c(OCC2CC2)c1
InChIInChI=1S/C20H27FN2O6S/c1-13(15-5-6-17(21)18(9-15)29-11-14-3-4-14)23-30(26,27)8-2-7-28-12-16-10-19(24)22-20(16)25/h5-6,9,13-14,16,23H,2-4,7-8,10-12H2,1H3,(H,22,24,25)/t13-,16?/m1/s1
InChIKeyQITRYPCOIRBGPL-JBZHPUCOSA-N
MW442.51 g/mol
LogP1.66
Rot. Bonds12

About N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-3-[(2,5-dioxopyrrolidin-3-yl)methoxy]propane-1-sulfonamide

N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-3-[(2,5-dioxopyrrolidin-3-yl)methoxy]propane-1-sulfonamide (PubChem CID 146426259) has the molecular formula C20H27FN2O6S and a molecular weight of 442.51 g/mol. Its IUPAC name is N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-3-[(2,5-dioxopyrrolidin-3-yl)methoxy]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-3-[(2,5-dioxopyrrolidin-3-yl)methoxy]propane-1-sulfonamide
PubChem CID146426259
Molecular FormulaC20H27FN2O6S
Molecular Weight442.51 g/mol
Exact Mass442.16
IUPAC NameN-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-3-[(2,5-dioxopyrrolidin-3-yl)methoxy]propane-1-sulfonamide
SMILESC[C@@H](NS(=O)(=O)CCCOCC1CC(=O)NC1=O)c1ccc(F)c(OCC2CC2)c1
InChIInChI=1S/C20H27FN2O6S/c1-13(15-5-6-17(21)18(9-15)29-11-14-3-4-14)23-30(26,27)8-2-7-28-12-16-10-19(24)22-20(16)25/h5-6,9,13-14,16,23H,2-4,7-8,10-12H2,1H3,(H,22,24,25)/t13-,16?/m1/s1
InChIKeyQITRYPCOIRBGPL-JBZHPUCOSA-N
XLogP1.66
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.51
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-3-(2,2-dimethylpropoxy)propane-1-sulfonamide
CID 146353456
N-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-5-[(2,6-dioxopiperidin-3-yl)amino]pentane-1-sulfonamide
CID 135378834
(E)-N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]-6-(2,5-dioxopyrrolidin-3-yl)hex-3-ene-1-sulfonamide
CID 170119585
N-[(1S)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-4-(methylamino)butane-1-sulfonamide
CID 146228258
3-[3-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethylamino]sulfanylpropoxymethyl]piperidine-2,6-dione
CID 145227582
N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-4-(propan-2-ylamino)butane-1-sulfonamide
CID 146352863
N-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-5-[(5S)-5-methyl-2,4-dioxoimidazolidin-1-yl]pentane-1-sulfonamide
CID 155347003
N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-3-(1,3-dioxoisoindol-5-yl)propane-1-sulfonamide
CID 146228283
N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-5-(5-oxo-1,4-dihydropyrazol-3-yl)pentane-1-sulfonamide
CID 155370144
N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-5-(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)pentane-1-sulfonamide
CID 155370251
N-[[3-(cyclopropylmethoxy)-4-fluorophenyl]-(4-fluorophenyl)methyl]-3-(2,2-dimethylpropoxy)propane-1-sulfonamide
CID 146352906
N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-3-(5,7-dioxopyrrolo[3,4-b]pyrazin-3-yl)propane-1-sulfonamide
CID 146228249

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-3-[(2,5-dioxopyrrolidin-3-yl)methoxy]propane-1-sulfonamide?
The IUPAC name of N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-3-[(2,5-dioxopyrrolidin-3-yl)methoxy]propane-1-sulfonamide (CID 146426259) is N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-3-[(2,5-dioxopyrrolidin-3-yl)methoxy]propane-1-sulfonamide.
What is the SMILES notation for N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-3-[(2,5-dioxopyrrolidin-3-yl)methoxy]propane-1-sulfonamide?
The canonical SMILES for N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-3-[(2,5-dioxopyrrolidin-3-yl)methoxy]propane-1-sulfonamide is C[C@@H](NS(=O)(=O)CCCOCC1CC(=O)NC1=O)c1ccc(F)c(OCC2CC2)c1.
What is the InChIKey of N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-3-[(2,5-dioxopyrrolidin-3-yl)methoxy]propane-1-sulfonamide?
The InChIKey is QITRYPCOIRBGPL-JBZHPUCOSA-N. The full InChI is InChI=1S/C20H27FN2O6S/c1-13(15-5-6-17(21)18(9-15)29-11-14-3-4-14)23-30(26,27)8-2-7-28-12-16-10-19(24)22-20(16)25/h5-6,9,13-14,16,23H,2-4,7-8,10-12H2,1H3,(H,22,24,25)/t13-,16?/m1/s1.
What are the key properties of N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-3-[(2,5-dioxopyrrolidin-3-yl)methoxy]propane-1-sulfonamide?
N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-3-[(2,5-dioxopyrrolidin-3-yl)methoxy]propane-1-sulfonamide has a molecular weight of 442.51 g/mol, XLogP of 1.66, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-3-[(2,5-dioxopyrrolidin-3-yl)methoxy]propane-1-sulfonamide is sourced from PubChem (CID 146426259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).