N-[(2S,4S)-4-fluoro-2-[[2-fluoro-3-(3-fluoro-5-methylphenyl)phenyl]methyl]-1-[(2R)-oxolane-2-carbonyl]pyrrolidin-3-yl]ethanesulfinamide

C25H29F3N2O3S — CID 155044759

IUPACN-[(2S,4S)-4-fluoro-2-[[2-fluoro-3-(3-fluoro-5-methylphenyl)phenyl]methyl]-1-[(2R)-oxolane-2-carbonyl]pyrrolidin-3-yl]ethanesulfinamide
SMILESCCS(=O)NC1[C@@H](F)CN(C(=O)[C@H]2CCCO2)[C@H]1Cc1cccc(-c2cc(C)cc(F)c2)c1F
InChIInChI=1S/C25H29F3N2O3S/c1-3-34(32)29-24-20(27)14-30(25(31)22-8-5-9-33-22)21(24)13-16-6-4-7-19(23(16)28)17-10-15(2)11-18(26)12-17/h4,6-7,10-12,20-22,24,29H,3,5,8-9,13-14H2,1-2H3/t20-,21-,22+,24?,34?/m0/s1
InChIKeyZNLIKHIWGJLKJD-TTZYPQTRSA-N
MW494.58 g/mol
LogP3.85
Rot. Bonds7

About N-[(2S,4S)-4-fluoro-2-[[2-fluoro-3-(3-fluoro-5-methylphenyl)phenyl]methyl]-1-[(2R)-oxolane-2-carbonyl]pyrrolidin-3-yl]ethanesulfinamide

N-[(2S,4S)-4-fluoro-2-[[2-fluoro-3-(3-fluoro-5-methylphenyl)phenyl]methyl]-1-[(2R)-oxolane-2-carbonyl]pyrrolidin-3-yl]ethanesulfinamide (PubChem CID 155044759) has the molecular formula C25H29F3N2O3S and a molecular weight of 494.58 g/mol. Its IUPAC name is N-[(2S,4S)-4-fluoro-2-[[2-fluoro-3-(3-fluoro-5-methylphenyl)phenyl]methyl]-1-[(2R)-oxolane-2-carbonyl]pyrrolidin-3-yl]ethanesulfinamide.

Molecular Properties

Compound NameN-[(2S,4S)-4-fluoro-2-[[2-fluoro-3-(3-fluoro-5-methylphenyl)phenyl]methyl]-1-[(2R)-oxolane-2-carbonyl]pyrrolidin-3-yl]ethanesulfinamide
PubChem CID155044759
Molecular FormulaC25H29F3N2O3S
Molecular Weight494.58 g/mol
Exact Mass494.19
IUPAC NameN-[(2S,4S)-4-fluoro-2-[[2-fluoro-3-(3-fluoro-5-methylphenyl)phenyl]methyl]-1-[(2R)-oxolane-2-carbonyl]pyrrolidin-3-yl]ethanesulfinamide
SMILESCCS(=O)NC1[C@@H](F)CN(C(=O)[C@H]2CCCO2)[C@H]1Cc1cccc(-c2cc(C)cc(F)c2)c1F
InChIInChI=1S/C25H29F3N2O3S/c1-3-34(32)29-24-20(27)14-30(25(31)22-8-5-9-33-22)21(24)13-16-6-4-7-19(23(16)28)17-10-15(2)11-18(26)12-17/h4,6-7,10-12,20-22,24,29H,3,5,8-9,13-14H2,1-2H3/t20-,21-,22+,24?,34?/m0/s1
InChIKeyZNLIKHIWGJLKJD-TTZYPQTRSA-N
XLogP3.85
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.58
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2S,3R,4S)-2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-4-fluoro-1-(oxetane-2-carbonyl)pyrrolidin-3-yl]ethanesulfonamide
CID 154617515
N-[(2S,3R,4S)-4-fluoro-2-[[2-fluoro-3-(3-methylphenyl)phenyl]methyl]-1-(oxetane-2-carbonyl)pyrrolidin-3-yl]cyclopropanesulfonamide
CID 154617111
N-[[(2S,3R,4R)-4-fluoro-2-[[2-fluoro-3-(3-methylphenyl)phenyl]methyl]-1-(oxetane-2-carbonyl)pyrrolidin-3-yl]methyl]cyclopropanesulfinamide
CID 155044765
N-[(2S,3R,4S)-2-[[3-(3-chloro-2-fluorophenyl)-2-fluorophenyl]methyl]-4-fluoro-1-(oxetane-2-carbonyl)pyrrolidin-3-yl]ethanesulfonamide
CID 154617576
N-[(6S,7S)-6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-5-[(2R)-oxolane-2-carbonyl]-5-azaspiro[2.4]heptan-7-yl]-1-fluoromethanesulfonamide
CID 169036653
N-[(2S,3R,4S)-2-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-4-fluoro-1-(oxetane-2-carbonyl)pyrrolidin-3-yl]cyclopropanesulfonamide
CID 154616967
[[(3S,4S)-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-2-(oxolane-2-carbonyl)-2-azabicyclo[3.1.1]heptan-4-yl]amino]-methyl-oxidosulfanium
CID 174302141
N-[(2S,3R,4S)-1-(cyclopropanecarbonyl)-2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-4-fluoropyrrolidin-3-yl]cyclopropanesulfonamide
CID 154617167
N-[(6S,7S)-6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-5-[(2R)-oxetane-2-carbonyl]-5-azaspiro[2.4]heptan-7-yl]ethanesulfonamide
CID 162749641
cyclopropyl-[4-fluoro-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-3-(propylsulfanylamino)pyrrolidin-1-yl]methanone
CID 154665487
[1-[(2S,3R,4S)-4-fluoro-2-[[2-fluoro-3-(3-fluoro-5-methylphenyl)phenyl]methyl]-3-[(trifluoromethylsulfonimidoyl)amino]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl] acetate
CID 177365968
N-[(2S,3R,4S)-2-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-1-(oxetane-2-carbonyl)pyrrolidin-3-yl]ethanesulfonamide
CID 154617424

Frequently Asked Questions

What is the IUPAC name of N-[(2S,4S)-4-fluoro-2-[[2-fluoro-3-(3-fluoro-5-methylphenyl)phenyl]methyl]-1-[(2R)-oxolane-2-carbonyl]pyrrolidin-3-yl]ethanesulfinamide?
The IUPAC name of N-[(2S,4S)-4-fluoro-2-[[2-fluoro-3-(3-fluoro-5-methylphenyl)phenyl]methyl]-1-[(2R)-oxolane-2-carbonyl]pyrrolidin-3-yl]ethanesulfinamide (CID 155044759) is N-[(2S,4S)-4-fluoro-2-[[2-fluoro-3-(3-fluoro-5-methylphenyl)phenyl]methyl]-1-[(2R)-oxolane-2-carbonyl]pyrrolidin-3-yl]ethanesulfinamide.
What is the SMILES notation for N-[(2S,4S)-4-fluoro-2-[[2-fluoro-3-(3-fluoro-5-methylphenyl)phenyl]methyl]-1-[(2R)-oxolane-2-carbonyl]pyrrolidin-3-yl]ethanesulfinamide?
The canonical SMILES for N-[(2S,4S)-4-fluoro-2-[[2-fluoro-3-(3-fluoro-5-methylphenyl)phenyl]methyl]-1-[(2R)-oxolane-2-carbonyl]pyrrolidin-3-yl]ethanesulfinamide is CCS(=O)NC1[C@@H](F)CN(C(=O)[C@H]2CCCO2)[C@H]1Cc1cccc(-c2cc(C)cc(F)c2)c1F.
What is the InChIKey of N-[(2S,4S)-4-fluoro-2-[[2-fluoro-3-(3-fluoro-5-methylphenyl)phenyl]methyl]-1-[(2R)-oxolane-2-carbonyl]pyrrolidin-3-yl]ethanesulfinamide?
The InChIKey is ZNLIKHIWGJLKJD-TTZYPQTRSA-N. The full InChI is InChI=1S/C25H29F3N2O3S/c1-3-34(32)29-24-20(27)14-30(25(31)22-8-5-9-33-22)21(24)13-16-6-4-7-19(23(16)28)17-10-15(2)11-18(26)12-17/h4,6-7,10-12,20-22,24,29H,3,5,8-9,13-14H2,1-2H3/t20-,21-,22+,24?,34?/m0/s1.
What are the key properties of N-[(2S,4S)-4-fluoro-2-[[2-fluoro-3-(3-fluoro-5-methylphenyl)phenyl]methyl]-1-[(2R)-oxolane-2-carbonyl]pyrrolidin-3-yl]ethanesulfinamide?
N-[(2S,4S)-4-fluoro-2-[[2-fluoro-3-(3-fluoro-5-methylphenyl)phenyl]methyl]-1-[(2R)-oxolane-2-carbonyl]pyrrolidin-3-yl]ethanesulfinamide has a molecular weight of 494.58 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,4S)-4-fluoro-2-[[2-fluoro-3-(3-fluoro-5-methylphenyl)phenyl]methyl]-1-[(2R)-oxolane-2-carbonyl]pyrrolidin-3-yl]ethanesulfinamide is sourced from PubChem (CID 155044759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).