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

C23H32N2O4S — CID 175628956

IUPACN-[(2R,3R)-2-[[3-[2-(3-methyloxetan-3-yl)ethynyl]phenyl]methyl]-1-(2-methylpropanoyl)pyrrolidin-3-yl]ethanesulfonamide
SMILESCCS(=O)(=O)N[C@@H]1CCN(C(=O)C(C)C)[C@@H]1Cc1cccc(C#CC2(C)COC2)c1
InChIInChI=1S/C23H32N2O4S/c1-5-30(27,28)24-20-10-12-25(22(26)17(2)3)21(20)14-19-8-6-7-18(13-19)9-11-23(4)15-29-16-23/h6-8,13,17,20-21,24H,5,10,12,14-16H2,1-4H3/t20-,21-/m1/s1
InChIKeyQYEHRZXIMQSMFY-NHCUHLMSSA-N
MW432.59 g/mol
LogP2.18
Rot. Bonds6

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

N-[(2R,3R)-2-[[3-[2-(3-methyloxetan-3-yl)ethynyl]phenyl]methyl]-1-(2-methylpropanoyl)pyrrolidin-3-yl]ethanesulfonamide (PubChem CID 175628956) has the molecular formula C23H32N2O4S and a molecular weight of 432.59 g/mol. Its IUPAC name is N-[(2R,3R)-2-[[3-[2-(3-methyloxetan-3-yl)ethynyl]phenyl]methyl]-1-(2-methylpropanoyl)pyrrolidin-3-yl]ethanesulfonamide.

Molecular Properties

Compound NameN-[(2R,3R)-2-[[3-[2-(3-methyloxetan-3-yl)ethynyl]phenyl]methyl]-1-(2-methylpropanoyl)pyrrolidin-3-yl]ethanesulfonamide
PubChem CID175628956
Molecular FormulaC23H32N2O4S
Molecular Weight432.59 g/mol
Exact Mass432.21
IUPAC NameN-[(2R,3R)-2-[[3-[2-(3-methyloxetan-3-yl)ethynyl]phenyl]methyl]-1-(2-methylpropanoyl)pyrrolidin-3-yl]ethanesulfonamide
SMILESCCS(=O)(=O)N[C@@H]1CCN(C(=O)C(C)C)[C@@H]1Cc1cccc(C#CC2(C)COC2)c1
InChIInChI=1S/C23H32N2O4S/c1-5-30(27,28)24-20-10-12-25(22(26)17(2)3)21(20)14-19-8-6-7-18(13-19)9-11-23(4)15-29-16-23/h6-8,13,17,20-21,24H,5,10,12,14-16H2,1-4H3/t20-,21-/m1/s1
InChIKeyQYEHRZXIMQSMFY-NHCUHLMSSA-N
XLogP2.18
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.59
LogP ≤ 52.18
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)-1-(2-methylpropanoyl)-2-[[3-[2-(oxetan-3-yl)ethynyl]phenyl]methyl]pyrrolidin-3-yl]ethanesulfonamide
CID 175628964
CID 165393562
CID 165393562
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-[1-(2-methylbutanoyl)-2-[(3-phenylphenyl)methyl]pyrrolidin-3-yl]methanesulfonamide
CID 137461609
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-[(2S,3S)-2-[(3-phenylphenyl)methyl]-1-propanoylpyrrolidin-3-yl]methanesulfonamide
CID 137461172
3-(ethylsulfonylamino)-N-prop-2-enyl-2-[[3-(2-prop-2-enylphenyl)phenyl]methyl]pyrrolidine-1-carboxamide
CID 169083825
(1-methylcyclopropyl)methyl (2S,3S)-3-(methanesulfonamido)-2-[(3-phenylphenyl)methyl]pyrrolidine-1-carboxylate
CID 137461947
N-[(2R)-1-(cyclobutanecarbonyl)-2-[(3-phenylphenyl)methyl]pyrrolidin-3-yl]-1-methoxymethanesulfonamide
CID 137469770
N-[(2S,3S)-1-(2,2-difluoroacetyl)-2-[(3-phenylphenyl)methyl]piperidin-3-yl]methanesulfonamide
CID 137462211

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R)-2-[[3-[2-(3-methyloxetan-3-yl)ethynyl]phenyl]methyl]-1-(2-methylpropanoyl)pyrrolidin-3-yl]ethanesulfonamide?
The IUPAC name of N-[(2R,3R)-2-[[3-[2-(3-methyloxetan-3-yl)ethynyl]phenyl]methyl]-1-(2-methylpropanoyl)pyrrolidin-3-yl]ethanesulfonamide (CID 175628956) is N-[(2R,3R)-2-[[3-[2-(3-methyloxetan-3-yl)ethynyl]phenyl]methyl]-1-(2-methylpropanoyl)pyrrolidin-3-yl]ethanesulfonamide.
What is the SMILES notation for N-[(2R,3R)-2-[[3-[2-(3-methyloxetan-3-yl)ethynyl]phenyl]methyl]-1-(2-methylpropanoyl)pyrrolidin-3-yl]ethanesulfonamide?
The canonical SMILES for N-[(2R,3R)-2-[[3-[2-(3-methyloxetan-3-yl)ethynyl]phenyl]methyl]-1-(2-methylpropanoyl)pyrrolidin-3-yl]ethanesulfonamide is CCS(=O)(=O)N[C@@H]1CCN(C(=O)C(C)C)[C@@H]1Cc1cccc(C#CC2(C)COC2)c1.
What is the InChIKey of N-[(2R,3R)-2-[[3-[2-(3-methyloxetan-3-yl)ethynyl]phenyl]methyl]-1-(2-methylpropanoyl)pyrrolidin-3-yl]ethanesulfonamide?
The InChIKey is QYEHRZXIMQSMFY-NHCUHLMSSA-N. The full InChI is InChI=1S/C23H32N2O4S/c1-5-30(27,28)24-20-10-12-25(22(26)17(2)3)21(20)14-19-8-6-7-18(13-19)9-11-23(4)15-29-16-23/h6-8,13,17,20-21,24H,5,10,12,14-16H2,1-4H3/t20-,21-/m1/s1.
What are the key properties of N-[(2R,3R)-2-[[3-[2-(3-methyloxetan-3-yl)ethynyl]phenyl]methyl]-1-(2-methylpropanoyl)pyrrolidin-3-yl]ethanesulfonamide?
N-[(2R,3R)-2-[[3-[2-(3-methyloxetan-3-yl)ethynyl]phenyl]methyl]-1-(2-methylpropanoyl)pyrrolidin-3-yl]ethanesulfonamide has a molecular weight of 432.59 g/mol, XLogP of 2.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3R)-2-[[3-[2-(3-methyloxetan-3-yl)ethynyl]phenyl]methyl]-1-(2-methylpropanoyl)pyrrolidin-3-yl]ethanesulfonamide is sourced from PubChem (CID 175628956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).