N-[(2R,3R)-1-(2-methylpropanoyl)-2-[[3-[2-(oxetan-3-yl)ethynyl]phenyl]methyl]pyrrolidin-3-yl]ethanesulfonamide

C22H30N2O4S — CID 175628964

IUPACN-[(2R,3R)-1-(2-methylpropanoyl)-2-[[3-[2-(oxetan-3-yl)ethynyl]phenyl]methyl]pyrrolidin-3-yl]ethanesulfonamide
SMILESCCS(=O)(=O)N[C@@H]1CCN(C(=O)C(C)C)[C@@H]1Cc1cccc(C#CC2COC2)c1
InChIInChI=1S/C22H30N2O4S/c1-4-29(26,27)23-20-10-11-24(22(25)16(2)3)21(20)13-18-7-5-6-17(12-18)8-9-19-14-28-15-19/h5-7,12,16,19-21,23H,4,10-11,13-15H2,1-3H3/t20-,21-/m1/s1
InChIKeyBKTVBUXSTWXFAB-NHCUHLMSSA-N
MW418.56 g/mol
LogP1.79
Rot. Bonds6

About N-[(2R,3R)-1-(2-methylpropanoyl)-2-[[3-[2-(oxetan-3-yl)ethynyl]phenyl]methyl]pyrrolidin-3-yl]ethanesulfonamide

N-[(2R,3R)-1-(2-methylpropanoyl)-2-[[3-[2-(oxetan-3-yl)ethynyl]phenyl]methyl]pyrrolidin-3-yl]ethanesulfonamide (PubChem CID 175628964) has the molecular formula C22H30N2O4S and a molecular weight of 418.56 g/mol. Its IUPAC name is N-[(2R,3R)-1-(2-methylpropanoyl)-2-[[3-[2-(oxetan-3-yl)ethynyl]phenyl]methyl]pyrrolidin-3-yl]ethanesulfonamide.

Molecular Properties

Compound NameN-[(2R,3R)-1-(2-methylpropanoyl)-2-[[3-[2-(oxetan-3-yl)ethynyl]phenyl]methyl]pyrrolidin-3-yl]ethanesulfonamide
PubChem CID175628964
Molecular FormulaC22H30N2O4S
Molecular Weight418.56 g/mol
Exact Mass418.19
IUPAC NameN-[(2R,3R)-1-(2-methylpropanoyl)-2-[[3-[2-(oxetan-3-yl)ethynyl]phenyl]methyl]pyrrolidin-3-yl]ethanesulfonamide
SMILESCCS(=O)(=O)N[C@@H]1CCN(C(=O)C(C)C)[C@@H]1Cc1cccc(C#CC2COC2)c1
InChIInChI=1S/C22H30N2O4S/c1-4-29(26,27)23-20-10-11-24(22(25)16(2)3)21(20)13-18-7-5-6-17(12-18)8-9-19-14-28-15-19/h5-7,12,16,19-21,23H,4,10-11,13-15H2,1-3H3/t20-,21-/m1/s1
InChIKeyBKTVBUXSTWXFAB-NHCUHLMSSA-N
XLogP1.79
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(2R,3R)-2-[[3-[2-(3-methyloxetan-3-yl)ethynyl]phenyl]methyl]-1-(2-methylpropanoyl)pyrrolidin-3-yl]ethanesulfonamide
CID 175628956
N-[(2S,3S)-2-[[3-(3-fluorophenyl)phenyl]methyl]-1-(2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide
CID 137461267
N-[(2R,3R)-2-[[3-(3,5-difluorophenyl)phenyl]methyl]-1-(2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide
CID 137461386
N-[2-[[3-(2-fluorophenyl)phenyl]methyl]-1-(2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide
CID 137461642
N-[(2S,3S)-2-[[3-(2,3-difluorophenyl)phenyl]methyl]-1-(2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide
CID 137461108
N-[1-(2-methylbutanoyl)-2-[(3-phenylphenyl)methyl]pyrrolidin-3-yl]methanesulfonamide
CID 137461609
N-[1-(cyclobutanecarbonyl)-2-[[3-(2-cyclopropylethynyl)-2-fluorophenyl]methyl]pyrrolidin-3-yl]ethanesulfonamide
CID 171765116
CID 165393562
CID 165393562
tert-butyl 2-[[3-[2-(2-aminoethoxy)phenyl]phenyl]methyl]-3-(ethylsulfonylamino)pyrrolidine-1-carboxylate
CID 169083849
3-(ethylsulfonylamino)-N-prop-2-enyl-2-[[3-(2-prop-2-enylphenyl)phenyl]methyl]pyrrolidine-1-carboxamide
CID 169083825
(2S,3S)-3-(bromomethylsulfonylamino)-2-[(3-bromophenyl)methyl]pyrrolidine-1-carboxylic acid
CID 137460978
N-[(2S,3S)-2-[(3-phenylphenyl)methyl]-1-propanoylpyrrolidin-3-yl]methanesulfonamide
CID 137461172

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R)-1-(2-methylpropanoyl)-2-[[3-[2-(oxetan-3-yl)ethynyl]phenyl]methyl]pyrrolidin-3-yl]ethanesulfonamide?
The IUPAC name of N-[(2R,3R)-1-(2-methylpropanoyl)-2-[[3-[2-(oxetan-3-yl)ethynyl]phenyl]methyl]pyrrolidin-3-yl]ethanesulfonamide (CID 175628964) is N-[(2R,3R)-1-(2-methylpropanoyl)-2-[[3-[2-(oxetan-3-yl)ethynyl]phenyl]methyl]pyrrolidin-3-yl]ethanesulfonamide.
What is the SMILES notation for N-[(2R,3R)-1-(2-methylpropanoyl)-2-[[3-[2-(oxetan-3-yl)ethynyl]phenyl]methyl]pyrrolidin-3-yl]ethanesulfonamide?
The canonical SMILES for N-[(2R,3R)-1-(2-methylpropanoyl)-2-[[3-[2-(oxetan-3-yl)ethynyl]phenyl]methyl]pyrrolidin-3-yl]ethanesulfonamide is CCS(=O)(=O)N[C@@H]1CCN(C(=O)C(C)C)[C@@H]1Cc1cccc(C#CC2COC2)c1.
What is the InChIKey of N-[(2R,3R)-1-(2-methylpropanoyl)-2-[[3-[2-(oxetan-3-yl)ethynyl]phenyl]methyl]pyrrolidin-3-yl]ethanesulfonamide?
The InChIKey is BKTVBUXSTWXFAB-NHCUHLMSSA-N. The full InChI is InChI=1S/C22H30N2O4S/c1-4-29(26,27)23-20-10-11-24(22(25)16(2)3)21(20)13-18-7-5-6-17(12-18)8-9-19-14-28-15-19/h5-7,12,16,19-21,23H,4,10-11,13-15H2,1-3H3/t20-,21-/m1/s1.
What are the key properties of N-[(2R,3R)-1-(2-methylpropanoyl)-2-[[3-[2-(oxetan-3-yl)ethynyl]phenyl]methyl]pyrrolidin-3-yl]ethanesulfonamide?
N-[(2R,3R)-1-(2-methylpropanoyl)-2-[[3-[2-(oxetan-3-yl)ethynyl]phenyl]methyl]pyrrolidin-3-yl]ethanesulfonamide has a molecular weight of 418.56 g/mol, XLogP of 1.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3R)-1-(2-methylpropanoyl)-2-[[3-[2-(oxetan-3-yl)ethynyl]phenyl]methyl]pyrrolidin-3-yl]ethanesulfonamide is sourced from PubChem (CID 175628964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).