(3S,4R)-3-(dimethylsulfamoylamino)-1-[2-(4-fluorophenoxy)ethyl]-4-propan-2-ylpyrrolidine

C17H28FN3O3S — CID 72914531

IUPAC(3S,4R)-3-(dimethylsulfamoylamino)-1-[2-(4-fluorophenoxy)ethyl]-4-propan-2-ylpyrrolidine
SMILESCC(C)[C@@H]1CN(CCOc2ccc(F)cc2)C[C@H]1NS(=O)(=O)N(C)C
InChIInChI=1S/C17H28FN3O3S/c1-13(2)16-11-21(12-17(16)19-25(22,23)20(3)4)9-10-24-15-7-5-14(18)6-8-15/h5-8,13,16-17,19H,9-12H2,1-4H3/t16-,17+/m0/s1
InChIKeyHMUYGAPGGAAWAZ-DLBZAZTESA-N
MW373.49 g/mol
LogP1.56
Rot. Bonds8

About (3S,4R)-3-(dimethylsulfamoylamino)-1-[2-(4-fluorophenoxy)ethyl]-4-propan-2-ylpyrrolidine

(3S,4R)-3-(dimethylsulfamoylamino)-1-[2-(4-fluorophenoxy)ethyl]-4-propan-2-ylpyrrolidine (PubChem CID 72914531) has the molecular formula C17H28FN3O3S and a molecular weight of 373.49 g/mol. Its IUPAC name is (3S,4R)-3-(dimethylsulfamoylamino)-1-[2-(4-fluorophenoxy)ethyl]-4-propan-2-ylpyrrolidine.

Molecular Properties

Compound Name(3S,4R)-3-(dimethylsulfamoylamino)-1-[2-(4-fluorophenoxy)ethyl]-4-propan-2-ylpyrrolidine
PubChem CID72914531
Molecular FormulaC17H28FN3O3S
Molecular Weight373.49 g/mol
Exact Mass373.18
IUPAC Name(3S,4R)-3-(dimethylsulfamoylamino)-1-[2-(4-fluorophenoxy)ethyl]-4-propan-2-ylpyrrolidine
SMILESCC(C)[C@@H]1CN(CCOc2ccc(F)cc2)C[C@H]1NS(=O)(=O)N(C)C
InChIInChI=1S/C17H28FN3O3S/c1-13(2)16-11-21(12-17(16)19-25(22,23)20(3)4)9-10-24-15-7-5-14(18)6-8-15/h5-8,13,16-17,19H,9-12H2,1-4H3/t16-,17+/m0/s1
InChIKeyHMUYGAPGGAAWAZ-DLBZAZTESA-N
XLogP1.56
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.49
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4R)-3-cyclopropyl-4-(dimethylsulfamoylamino)-1-(2-phenoxyethyl)pyrrolidine
CID 72840360
(2R,6R)-4-[2-(4-fluorophenoxy)ethyl]-2,6-dimethylmorpholine
CID 888238
(3R,4S)-3-(dimethylsulfamoylamino)-1-(2-methylbut-2-enyl)-4-propan-2-ylpyrrolidine
CID 91940562
1-[2-(dimethylsulfamoylamino)ethoxy]-4-fluorobenzene
CID 35617109
2-[3-(dimethylsulfamoylamino)-4-propan-2-ylpyrrolidine-1-carbonyl]-3,5-difluoropyridine
CID 156604716
4-[2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]ethoxy]-N,N-dimethylbenzenesulfonamide
CID 24629101
4-[3-[(3S,4R)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]propoxy]benzamide
CID 72862427
2-[(3R,4S)-1-[2-(4-fluorophenoxy)ethyl]-4-hydroxypyrrolidin-3-yl]acetic acid
CID 155503784
1-ethyl-4-[2-(4-fluorophenoxy)ethyl]piperazine
CID 1301156
methyl 1-[2-(4-fluorophenoxy)ethyl]piperidine-4-carboxylate
CID 60645154
2-[1-[2-(4-fluorophenoxy)ethyl]piperidin-4-yl]-N,N-dimethylethanamine
CID 19085444
4-fluoro-N-[1-(2-phenoxyethyl)pyrrolidin-3-yl]benzenesulfonamide
CID 71456782

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-(dimethylsulfamoylamino)-1-[2-(4-fluorophenoxy)ethyl]-4-propan-2-ylpyrrolidine?
The IUPAC name of (3S,4R)-3-(dimethylsulfamoylamino)-1-[2-(4-fluorophenoxy)ethyl]-4-propan-2-ylpyrrolidine (CID 72914531) is (3S,4R)-3-(dimethylsulfamoylamino)-1-[2-(4-fluorophenoxy)ethyl]-4-propan-2-ylpyrrolidine.
What is the SMILES notation for (3S,4R)-3-(dimethylsulfamoylamino)-1-[2-(4-fluorophenoxy)ethyl]-4-propan-2-ylpyrrolidine?
The canonical SMILES for (3S,4R)-3-(dimethylsulfamoylamino)-1-[2-(4-fluorophenoxy)ethyl]-4-propan-2-ylpyrrolidine is CC(C)[C@@H]1CN(CCOc2ccc(F)cc2)C[C@H]1NS(=O)(=O)N(C)C.
What is the InChIKey of (3S,4R)-3-(dimethylsulfamoylamino)-1-[2-(4-fluorophenoxy)ethyl]-4-propan-2-ylpyrrolidine?
The InChIKey is HMUYGAPGGAAWAZ-DLBZAZTESA-N. The full InChI is InChI=1S/C17H28FN3O3S/c1-13(2)16-11-21(12-17(16)19-25(22,23)20(3)4)9-10-24-15-7-5-14(18)6-8-15/h5-8,13,16-17,19H,9-12H2,1-4H3/t16-,17+/m0/s1.
What are the key properties of (3S,4R)-3-(dimethylsulfamoylamino)-1-[2-(4-fluorophenoxy)ethyl]-4-propan-2-ylpyrrolidine?
(3S,4R)-3-(dimethylsulfamoylamino)-1-[2-(4-fluorophenoxy)ethyl]-4-propan-2-ylpyrrolidine has a molecular weight of 373.49 g/mol, XLogP of 1.56, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-(dimethylsulfamoylamino)-1-[2-(4-fluorophenoxy)ethyl]-4-propan-2-ylpyrrolidine is sourced from PubChem (CID 72914531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).