(2S,3S)-N-[(1-fluorocyclopropyl)sulfonimidoyl]-2-[[2-fluoro-3-(3-methylphenyl)phenyl]methyl]pyrrolidin-3-amine

C21H25F2N3OS — CID 177365740

IUPAC(2S,3S)-N-[(1-fluorocyclopropyl)sulfonimidoyl]-2-[[2-fluoro-3-(3-methylphenyl)phenyl]methyl]pyrrolidin-3-amine
SMILES[H]N=S(=O)(N[C@H]1CCN[C@H]1Cc1cccc(-c2cccc(C)c2)c1F)C1(F)CC1
InChIInChI=1S/C21H25F2N3OS/c1-14-4-2-5-15(12-14)17-7-3-6-16(20(17)22)13-19-18(8-11-25-19)26-28(24,27)21(23)9-10-21/h2-7,12,18-19,25H,8-11,13H2,1H3,(H2,24,26,27)/t18-,19-,28?/m0/s1
InChIKeyAQHSVHTVAOXXKZ-OQYLILOHSA-N
MW405.51 g/mol
LogP4.09
Rot. Bonds6

About (2S,3S)-N-[(1-fluorocyclopropyl)sulfonimidoyl]-2-[[2-fluoro-3-(3-methylphenyl)phenyl]methyl]pyrrolidin-3-amine

(2S,3S)-N-[(1-fluorocyclopropyl)sulfonimidoyl]-2-[[2-fluoro-3-(3-methylphenyl)phenyl]methyl]pyrrolidin-3-amine (PubChem CID 177365740) has the molecular formula C21H25F2N3OS and a molecular weight of 405.51 g/mol. Its IUPAC name is (2S,3S)-N-[(1-fluorocyclopropyl)sulfonimidoyl]-2-[[2-fluoro-3-(3-methylphenyl)phenyl]methyl]pyrrolidin-3-amine.

Molecular Properties

Compound Name(2S,3S)-N-[(1-fluorocyclopropyl)sulfonimidoyl]-2-[[2-fluoro-3-(3-methylphenyl)phenyl]methyl]pyrrolidin-3-amine
PubChem CID177365740
Molecular FormulaC21H25F2N3OS
Molecular Weight405.51 g/mol
Exact Mass405.17
IUPAC Name(2S,3S)-N-[(1-fluorocyclopropyl)sulfonimidoyl]-2-[[2-fluoro-3-(3-methylphenyl)phenyl]methyl]pyrrolidin-3-amine
SMILES[H]N=S(=O)(N[C@H]1CCN[C@H]1Cc1cccc(-c2cccc(C)c2)c1F)C1(F)CC1
InChIInChI=1S/C21H25F2N3OS/c1-14-4-2-5-15(12-14)17-7-3-6-16(20(17)22)13-19-18(8-11-25-19)26-28(24,27)21(23)9-10-21/h2-7,12,18-19,25H,8-11,13H2,1H3,(H2,24,26,27)/t18-,19-,28?/m0/s1
InChIKeyAQHSVHTVAOXXKZ-OQYLILOHSA-N
XLogP4.09
TPSA64.98 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.51
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[[2-fluoro-3-(3-fluoro-5-methylphenyl)phenyl]methyl]-N-(trifluoromethylsulfonimidoyl)pyrrolidin-3-amine
CID 177365845
(2S,3R)-N-(ethylsulfonimidoyl)-4,4-difluoro-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-amine
CID 177365727
(3,3-dideuterio-1-hydroxycyclobutyl)-[(2S,3S)-2-[[2-fluoro-3-(3-methylphenyl)phenyl]methyl]-3-[(trifluoromethylsulfonimidoyl)amino]pyrrolidin-1-yl]methanone
CID 177365923
tert-butyl (2S,3S)-2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-[[(1-fluorocyclopropyl)sulfonimidoyl]amino]pyrrolidine-1-carboxylate
CID 177365862
N-[(2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]pyrrolidin-3-yl]-1-fluoromethanesulfonamide
CID 137461747
2-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-N-methylpyrrolidin-3-amine
CID 137471144
N-[6-[(2-fluoro-3-phenylphenyl)methyl]-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide
CID 162749698
N-[(2S,3S)-2-[[3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]methanesulfonamide
CID 137461767
[(2S,3S)-2-[[3-(3,5-dimethylphenyl)-2-fluorophenyl]methyl]-3-[(trifluoromethylsulfonimidoyl)amino]pyrrolidin-1-yl]-(1-hydroxycyclobutyl)methanone
CID 177365839
N-[(2S,3S)-2-[[3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]ethanesulfonamide
CID 137461254
N-[2-[[3-(2-cyclopropylethynyl)-2-fluorophenyl]methyl]pyrrolidin-3-yl]ethanesulfonamide;hydrochloride
CID 165393569
N-[(3S,4R)-5-fluoro-3-[(2-fluoro-3-phenylphenyl)methyl]-2-azabicyclo[3.1.1]heptan-4-yl]ethanesulfonamide
CID 171803058

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-[(1-fluorocyclopropyl)sulfonimidoyl]-2-[[2-fluoro-3-(3-methylphenyl)phenyl]methyl]pyrrolidin-3-amine?
The IUPAC name of (2S,3S)-N-[(1-fluorocyclopropyl)sulfonimidoyl]-2-[[2-fluoro-3-(3-methylphenyl)phenyl]methyl]pyrrolidin-3-amine (CID 177365740) is (2S,3S)-N-[(1-fluorocyclopropyl)sulfonimidoyl]-2-[[2-fluoro-3-(3-methylphenyl)phenyl]methyl]pyrrolidin-3-amine.
What is the SMILES notation for (2S,3S)-N-[(1-fluorocyclopropyl)sulfonimidoyl]-2-[[2-fluoro-3-(3-methylphenyl)phenyl]methyl]pyrrolidin-3-amine?
The canonical SMILES for (2S,3S)-N-[(1-fluorocyclopropyl)sulfonimidoyl]-2-[[2-fluoro-3-(3-methylphenyl)phenyl]methyl]pyrrolidin-3-amine is [H]N=S(=O)(N[C@H]1CCN[C@H]1Cc1cccc(-c2cccc(C)c2)c1F)C1(F)CC1.
What is the InChIKey of (2S,3S)-N-[(1-fluorocyclopropyl)sulfonimidoyl]-2-[[2-fluoro-3-(3-methylphenyl)phenyl]methyl]pyrrolidin-3-amine?
The InChIKey is AQHSVHTVAOXXKZ-OQYLILOHSA-N. The full InChI is InChI=1S/C21H25F2N3OS/c1-14-4-2-5-15(12-14)17-7-3-6-16(20(17)22)13-19-18(8-11-25-19)26-28(24,27)21(23)9-10-21/h2-7,12,18-19,25H,8-11,13H2,1H3,(H2,24,26,27)/t18-,19-,28?/m0/s1.
What are the key properties of (2S,3S)-N-[(1-fluorocyclopropyl)sulfonimidoyl]-2-[[2-fluoro-3-(3-methylphenyl)phenyl]methyl]pyrrolidin-3-amine?
(2S,3S)-N-[(1-fluorocyclopropyl)sulfonimidoyl]-2-[[2-fluoro-3-(3-methylphenyl)phenyl]methyl]pyrrolidin-3-amine has a molecular weight of 405.51 g/mol, XLogP of 4.09, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-[(1-fluorocyclopropyl)sulfonimidoyl]-2-[[2-fluoro-3-(3-methylphenyl)phenyl]methyl]pyrrolidin-3-amine is sourced from PubChem (CID 177365740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).