N-[(2R)-1-(cyclobutanecarbonyl)-2-[(3-phenylphenyl)methyl]pyrrolidin-3-yl]-1-methoxymethanesulfonamide

C24H30N2O4S — CID 137469770

IUPACN-[(2R)-1-(cyclobutanecarbonyl)-2-[(3-phenylphenyl)methyl]pyrrolidin-3-yl]-1-methoxymethanesulfonamide
SMILESCOCS(=O)(=O)NC1CCN(C(=O)C2CCC2)[C@@H]1Cc1cccc(-c2ccccc2)c1
InChIInChI=1S/C24H30N2O4S/c1-30-17-31(28,29)25-22-13-14-26(24(27)20-10-6-11-20)23(22)16-18-7-5-12-21(15-18)19-8-3-2-4-9-19/h2-5,7-9,12,15,20,22-23,25H,6,10-11,13-14,16-17H2,1H3/t22?,23-/m1/s1
InChIKeyZKMNVPAPUBLEAG-OZAIVSQSSA-N
MW442.58 g/mol
LogP3.19
Rot. Bonds8

About N-[(2R)-1-(cyclobutanecarbonyl)-2-[(3-phenylphenyl)methyl]pyrrolidin-3-yl]-1-methoxymethanesulfonamide

N-[(2R)-1-(cyclobutanecarbonyl)-2-[(3-phenylphenyl)methyl]pyrrolidin-3-yl]-1-methoxymethanesulfonamide (PubChem CID 137469770) has the molecular formula C24H30N2O4S and a molecular weight of 442.58 g/mol. Its IUPAC name is N-[(2R)-1-(cyclobutanecarbonyl)-2-[(3-phenylphenyl)methyl]pyrrolidin-3-yl]-1-methoxymethanesulfonamide.

Molecular Properties

Compound NameN-[(2R)-1-(cyclobutanecarbonyl)-2-[(3-phenylphenyl)methyl]pyrrolidin-3-yl]-1-methoxymethanesulfonamide
PubChem CID137469770
Molecular FormulaC24H30N2O4S
Molecular Weight442.58 g/mol
Exact Mass442.19
IUPAC NameN-[(2R)-1-(cyclobutanecarbonyl)-2-[(3-phenylphenyl)methyl]pyrrolidin-3-yl]-1-methoxymethanesulfonamide
SMILESCOCS(=O)(=O)NC1CCN(C(=O)C2CCC2)[C@@H]1Cc1cccc(-c2ccccc2)c1
InChIInChI=1S/C24H30N2O4S/c1-30-17-31(28,29)25-22-13-14-26(24(27)20-10-6-11-20)23(22)16-18-7-5-12-21(15-18)19-8-3-2-4-9-19/h2-5,7-9,12,15,20,22-23,25H,6,10-11,13-14,16-17H2,1H3/t22?,23-/m1/s1
InChIKeyZKMNVPAPUBLEAG-OZAIVSQSSA-N
XLogP3.19
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.58
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2S,3S)-1-(cyclobutanecarbonyl)-2-[[3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]methanesulfonamide
CID 137462085
N-[(2S,3S)-2-[(3-phenylphenyl)methyl]-1-propanoylpyrrolidin-3-yl]methanesulfonamide
CID 137461172
N-[(2S,3S)-1-(cyclobutylmethyl)-2-[[3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]-1-methoxymethanesulfonamide
CID 154967978
(1-methylcyclopropyl)methyl (2S,3S)-3-(methanesulfonamido)-2-[(3-phenylphenyl)methyl]pyrrolidine-1-carboxylate
CID 137461947
tert-butyl 3-(methanesulfonamido)-2-[(3-phenylphenyl)methyl]pyrrolidine-1-carboxylate
CID 137461347
2-methoxyethyl (2R,3R)-3-(methanesulfonamido)-2-[(3-phenylphenyl)methyl]piperidine-1-carboxylate
CID 137460911
methyl 3-(dimethylsulfamoylamino)-2-[(3-phenylphenyl)methyl]piperidine-1-carboxylate
CID 137462046
N-[(2S,3S)-1-(2,2-difluoropropanoyl)-2-[(3-phenylphenyl)methyl]pyrrolidin-3-yl]methanesulfonamide
CID 137460945
N-[1-(2-methylbutanoyl)-2-[(3-phenylphenyl)methyl]pyrrolidin-3-yl]methanesulfonamide
CID 137461609
N-[1-butanoyl-2-[(3-phenylphenyl)methyl]piperidin-3-yl]methanesulfonamide
CID 147041468
cyclopropyl 3-(methanesulfonamido)-2-[(3-phenylphenyl)methyl]piperidine-1-carboxylate
CID 137461302
phenyl 3-(methanesulfonamido)-2-[(3-phenylphenyl)methyl]piperidine-1-carboxylate
CID 137461708

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-(cyclobutanecarbonyl)-2-[(3-phenylphenyl)methyl]pyrrolidin-3-yl]-1-methoxymethanesulfonamide?
The IUPAC name of N-[(2R)-1-(cyclobutanecarbonyl)-2-[(3-phenylphenyl)methyl]pyrrolidin-3-yl]-1-methoxymethanesulfonamide (CID 137469770) is N-[(2R)-1-(cyclobutanecarbonyl)-2-[(3-phenylphenyl)methyl]pyrrolidin-3-yl]-1-methoxymethanesulfonamide.
What is the SMILES notation for N-[(2R)-1-(cyclobutanecarbonyl)-2-[(3-phenylphenyl)methyl]pyrrolidin-3-yl]-1-methoxymethanesulfonamide?
The canonical SMILES for N-[(2R)-1-(cyclobutanecarbonyl)-2-[(3-phenylphenyl)methyl]pyrrolidin-3-yl]-1-methoxymethanesulfonamide is COCS(=O)(=O)NC1CCN(C(=O)C2CCC2)[C@@H]1Cc1cccc(-c2ccccc2)c1.
What is the InChIKey of N-[(2R)-1-(cyclobutanecarbonyl)-2-[(3-phenylphenyl)methyl]pyrrolidin-3-yl]-1-methoxymethanesulfonamide?
The InChIKey is ZKMNVPAPUBLEAG-OZAIVSQSSA-N. The full InChI is InChI=1S/C24H30N2O4S/c1-30-17-31(28,29)25-22-13-14-26(24(27)20-10-6-11-20)23(22)16-18-7-5-12-21(15-18)19-8-3-2-4-9-19/h2-5,7-9,12,15,20,22-23,25H,6,10-11,13-14,16-17H2,1H3/t22?,23-/m1/s1.
What are the key properties of N-[(2R)-1-(cyclobutanecarbonyl)-2-[(3-phenylphenyl)methyl]pyrrolidin-3-yl]-1-methoxymethanesulfonamide?
N-[(2R)-1-(cyclobutanecarbonyl)-2-[(3-phenylphenyl)methyl]pyrrolidin-3-yl]-1-methoxymethanesulfonamide has a molecular weight of 442.58 g/mol, XLogP of 3.19, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-(cyclobutanecarbonyl)-2-[(3-phenylphenyl)methyl]pyrrolidin-3-yl]-1-methoxymethanesulfonamide is sourced from PubChem (CID 137469770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).