N-[(2S,3S)-1-(azetidine-1-carbonyl)-2-[(2-fluoro-3-phenylphenyl)methyl]pyrrolidin-3-yl]ethanesulfonamide

C23H28FN3O3S — CID 137460648

IUPACN-[(2S,3S)-1-(azetidine-1-carbonyl)-2-[(2-fluoro-3-phenylphenyl)methyl]pyrrolidin-3-yl]ethanesulfonamide
SMILESCCS(=O)(=O)N[C@H]1CCN(C(=O)N2CCC2)[C@H]1Cc1cccc(-c2ccccc2)c1F
InChIInChI=1S/C23H28FN3O3S/c1-2-31(29,30)25-20-12-15-27(23(28)26-13-7-14-26)21(20)16-18-10-6-11-19(22(18)24)17-8-4-3-5-9-17/h3-6,8-11,20-21,25H,2,7,12-16H2,1H3/t20-,21-/m0/s1
InChIKeyKHVHQDSYCKIYOW-SFTDATJTSA-N
MW445.56 g/mol
LogP3.24
Rot. Bonds6

About N-[(2S,3S)-1-(azetidine-1-carbonyl)-2-[(2-fluoro-3-phenylphenyl)methyl]pyrrolidin-3-yl]ethanesulfonamide

N-[(2S,3S)-1-(azetidine-1-carbonyl)-2-[(2-fluoro-3-phenylphenyl)methyl]pyrrolidin-3-yl]ethanesulfonamide (PubChem CID 137460648) has the molecular formula C23H28FN3O3S and a molecular weight of 445.56 g/mol. Its IUPAC name is N-[(2S,3S)-1-(azetidine-1-carbonyl)-2-[(2-fluoro-3-phenylphenyl)methyl]pyrrolidin-3-yl]ethanesulfonamide.

Molecular Properties

Compound NameN-[(2S,3S)-1-(azetidine-1-carbonyl)-2-[(2-fluoro-3-phenylphenyl)methyl]pyrrolidin-3-yl]ethanesulfonamide
PubChem CID137460648
Molecular FormulaC23H28FN3O3S
Molecular Weight445.56 g/mol
Exact Mass445.18
IUPAC NameN-[(2S,3S)-1-(azetidine-1-carbonyl)-2-[(2-fluoro-3-phenylphenyl)methyl]pyrrolidin-3-yl]ethanesulfonamide
SMILESCCS(=O)(=O)N[C@H]1CCN(C(=O)N2CCC2)[C@H]1Cc1cccc(-c2ccccc2)c1F
InChIInChI=1S/C23H28FN3O3S/c1-2-31(29,30)25-20-12-15-27(23(28)26-13-7-14-26)21(20)16-18-10-6-11-19(22(18)24)17-8-4-3-5-9-17/h3-6,8-11,20-21,25H,2,7,12-16H2,1H3/t20-,21-/m0/s1
InChIKeyKHVHQDSYCKIYOW-SFTDATJTSA-N
XLogP3.24
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-((3R,4R)-4-(2''-fluorobiphenyl-4-yl)-1-methylpyrrolidin-3-yl)propane-2-sulfonamide
CID 11610515
N-((3R,4R)-1-methyl-4-(3''-(trifluoromethyl)biphenyl-4-yl)pyrrolidin-3-yl)propane-2-sulfonamide
CID 11647576
N-(3-(3-fluorophenyl)-2-(2-oxoimidazolidin-1-yl)propyl)methanesulfonamide
CID 71784664
N-(3-(3-fluorophenyl)-2-(2-oxoimidazolidin-1-yl)propyl)ethanesulfonamide
CID 71784665
N-(3-(3-fluorophenyl)-2-(2-oxoimidazolidin-1-yl)propyl)butane-1-sulfonamide
CID 71784668
N-[3-(3-Fluorophenyl)-2-(2-oxoimidazolidin-1-YL)propyl]cyclopropanesulfonamide
CID 71784669
N-(3-(3-fluorophenyl)-2-(2-oxoimidazolidin-1-yl)propyl)propane-2-sulfonamide
CID 71784670
N-[3-(3-Fluorophenyl)-2-(2-oxoimidazolidin-1-YL)propyl]propane-1-sulfonamide
CID 71784666
(2R)-N-[1-(4-fluorophenyl)butan-2-yl]-2-(methylsulfonylmethyl)pyrrolidine-1-carboxamide
CID 132324938
N-[[(2S)-1-[(4R)-4-amino-5-(2-fluorophenyl)pentan-2-yl]pyrrolidin-2-yl]methyl]-1-phenylmethanesulfonamide
CID 59763347
1-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl]imidazolidin-2-one
CID 121432466
N-[(2R,3R)-1-(cyclobutanecarbonyl)-2-[[3-fluoro-5-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]methanesulfonamide
CID 137460654

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-1-(azetidine-1-carbonyl)-2-[(2-fluoro-3-phenylphenyl)methyl]pyrrolidin-3-yl]ethanesulfonamide?
The IUPAC name of N-[(2S,3S)-1-(azetidine-1-carbonyl)-2-[(2-fluoro-3-phenylphenyl)methyl]pyrrolidin-3-yl]ethanesulfonamide (CID 137460648) is N-[(2S,3S)-1-(azetidine-1-carbonyl)-2-[(2-fluoro-3-phenylphenyl)methyl]pyrrolidin-3-yl]ethanesulfonamide.
What is the SMILES notation for N-[(2S,3S)-1-(azetidine-1-carbonyl)-2-[(2-fluoro-3-phenylphenyl)methyl]pyrrolidin-3-yl]ethanesulfonamide?
The canonical SMILES for N-[(2S,3S)-1-(azetidine-1-carbonyl)-2-[(2-fluoro-3-phenylphenyl)methyl]pyrrolidin-3-yl]ethanesulfonamide is CCS(=O)(=O)N[C@H]1CCN(C(=O)N2CCC2)[C@H]1Cc1cccc(-c2ccccc2)c1F.
What is the InChIKey of N-[(2S,3S)-1-(azetidine-1-carbonyl)-2-[(2-fluoro-3-phenylphenyl)methyl]pyrrolidin-3-yl]ethanesulfonamide?
The InChIKey is KHVHQDSYCKIYOW-SFTDATJTSA-N. The full InChI is InChI=1S/C23H28FN3O3S/c1-2-31(29,30)25-20-12-15-27(23(28)26-13-7-14-26)21(20)16-18-10-6-11-19(22(18)24)17-8-4-3-5-9-17/h3-6,8-11,20-21,25H,2,7,12-16H2,1H3/t20-,21-/m0/s1.
What are the key properties of N-[(2S,3S)-1-(azetidine-1-carbonyl)-2-[(2-fluoro-3-phenylphenyl)methyl]pyrrolidin-3-yl]ethanesulfonamide?
N-[(2S,3S)-1-(azetidine-1-carbonyl)-2-[(2-fluoro-3-phenylphenyl)methyl]pyrrolidin-3-yl]ethanesulfonamide has a molecular weight of 445.56 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S)-1-(azetidine-1-carbonyl)-2-[(2-fluoro-3-phenylphenyl)methyl]pyrrolidin-3-yl]ethanesulfonamide is sourced from PubChem (CID 137460648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).