N-[[(2S)-1-[(4R)-4-amino-5-(2-fluorophenyl)pentan-2-yl]pyrrolidin-2-yl]methyl]-4-methylsulfonylbenzenesulfonamide

C23H32FN3O4S2 — CID 59763311

IUPACN-[[(2S)-1-[(4R)-4-amino-5-(2-fluorophenyl)pentan-2-yl]pyrrolidin-2-yl]methyl]-4-methylsulfonylbenzenesulfonamide
SMILESCC(C[C@H](N)Cc1ccccc1F)N1CCC[C@H]1CNS(=O)(=O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C23H32FN3O4S2/c1-17(14-19(25)15-18-6-3-4-8-23(18)24)27-13-5-7-20(27)16-26-33(30,31)22-11-9-21(10-12-22)32(2,28)29/h3-4,6,8-12,17,19-20,26H,5,7,13-16,25H2,1-2H3/t17?,19-,20-/m0/s1
InChIKeyHYYZENZOYQWHMZ-MFUMQWNRSA-N
MW497.66 g/mol
LogP2.32
Rot. Bonds10

About N-[[(2S)-1-[(4R)-4-amino-5-(2-fluorophenyl)pentan-2-yl]pyrrolidin-2-yl]methyl]-4-methylsulfonylbenzenesulfonamide

N-[[(2S)-1-[(4R)-4-amino-5-(2-fluorophenyl)pentan-2-yl]pyrrolidin-2-yl]methyl]-4-methylsulfonylbenzenesulfonamide (PubChem CID 59763311) has the molecular formula C23H32FN3O4S2 and a molecular weight of 497.66 g/mol. Its IUPAC name is N-[[(2S)-1-[(4R)-4-amino-5-(2-fluorophenyl)pentan-2-yl]pyrrolidin-2-yl]methyl]-4-methylsulfonylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[(2S)-1-[(4R)-4-amino-5-(2-fluorophenyl)pentan-2-yl]pyrrolidin-2-yl]methyl]-4-methylsulfonylbenzenesulfonamide
PubChem CID59763311
Molecular FormulaC23H32FN3O4S2
Molecular Weight497.66 g/mol
Exact Mass497.18
IUPAC NameN-[[(2S)-1-[(4R)-4-amino-5-(2-fluorophenyl)pentan-2-yl]pyrrolidin-2-yl]methyl]-4-methylsulfonylbenzenesulfonamide
SMILESCC(C[C@H](N)Cc1ccccc1F)N1CCC[C@H]1CNS(=O)(=O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C23H32FN3O4S2/c1-17(14-19(25)15-18-6-3-4-8-23(18)24)27-13-5-7-20(27)16-26-33(30,31)22-11-9-21(10-12-22)32(2,28)29/h3-4,6,8-12,17,19-20,26H,5,7,13-16,25H2,1-2H3/t17?,19-,20-/m0/s1
InChIKeyHYYZENZOYQWHMZ-MFUMQWNRSA-N
XLogP2.32
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.66
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[(2S)-1-[(4R)-4-amino-5-(2-fluorophenyl)pentan-2-yl]pyrrolidin-2-yl]methyl]methanesulfonamide;tert-butyl N-[(2R)-1-(2-fluorophenyl)-4-[(2S)-2-(methanesulfonamidomethyl)pyrrolidin-1-yl]pentan-2-yl]carbamate;methane;bis(2,2,2-trifluoroacetic acid)
CID 161486903
N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-4-ethylbenzenesulfonamide
CID 71168416
N-[[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-2,5-dichlorobenzenesulfonamide
CID 45269122
N-[[1-[3-amino-1-cyclopropyl-4-(2,4,5-trifluorophenyl)butyl]pyrrolidin-2-yl]methyl]cyclopropanesulfonamide;N-[[1-[(3R)-3-amino-1-cyclopropyl-4-(2,4,5-trifluorophenyl)butyl]pyrrolidin-2-yl]methyl]-1,1,1-trifluoromethanesulfonamide;N-[[1-[(4R)-4-amino-5-(2,5-difluorophenyl)-1,1,1-trifluoropentan-2-yl]pyrrolidin-2-yl]methyl]-4-fluorobenzenesulfonamide;N-[[1-[(4R)-4-amino-5-(2,5-difluorophenyl)-1,1,1-trifluoropentan-2-yl]pyrrolidin-2-yl]methyl]-1,1,1-trifluoromethanesulfonamide;N-[[1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butyl]-4,4-difluoropyrrolidin-2-yl]methyl]cyclopropanesulfonamide;N-[[1-[(4R)-4-amino-1,1,1-trifluoro-5-(2,4,5-trifluorophenyl)pentan-2-yl]pyrrolidin-2-yl]methyl]cyclopropanesulfonamide;N-[[1-[(4R)-4-amino-1,1,1-trifluoro-5-(2,4,5-trifluorophenyl)pentan-2-yl]pyrrolidin-2-yl]methyl]methanesulfonamide
CID 158396369
tert-butyl N-[4-[2-[[(3,4-dimethoxyphenyl)sulfonylamino]methyl]pyrrolidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate
CID 69255660
prop-1-en-2-yl N-[(2R)-4-[(2S)-2-[[(3,4-dimethoxyphenyl)sulfonylamino]methyl]pyrrolidin-1-yl]-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate
CID 70335005
4-fluoro-3-(hydroxymethyl)-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide
CID 106022558
N-[(2-fluorophenyl)methyl]-4-(2-methylpropyl)benzenesulfonamide
CID 22203173
[1-[1-(2-fluorophenyl)propan-2-yl]-3-methylpiperidin-2-yl]methanamine
CID 114832334
(3R)-3-amino-1-[(2S)-2-[(2-fluoroanilino)methyl]pyrrolidin-1-yl]-4-(2-fluorophenyl)butan-1-one
CID 70207962
1-(2-fluorophenyl)-4-[(2R)-2-methylpyrrolidin-1-yl]butan-2-amine
CID 143151495
3-(2-fluorophenyl)-2-methyl-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
CID 119651746

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-1-[(4R)-4-amino-5-(2-fluorophenyl)pentan-2-yl]pyrrolidin-2-yl]methyl]-4-methylsulfonylbenzenesulfonamide?
The IUPAC name of N-[[(2S)-1-[(4R)-4-amino-5-(2-fluorophenyl)pentan-2-yl]pyrrolidin-2-yl]methyl]-4-methylsulfonylbenzenesulfonamide (CID 59763311) is N-[[(2S)-1-[(4R)-4-amino-5-(2-fluorophenyl)pentan-2-yl]pyrrolidin-2-yl]methyl]-4-methylsulfonylbenzenesulfonamide.
What is the SMILES notation for N-[[(2S)-1-[(4R)-4-amino-5-(2-fluorophenyl)pentan-2-yl]pyrrolidin-2-yl]methyl]-4-methylsulfonylbenzenesulfonamide?
The canonical SMILES for N-[[(2S)-1-[(4R)-4-amino-5-(2-fluorophenyl)pentan-2-yl]pyrrolidin-2-yl]methyl]-4-methylsulfonylbenzenesulfonamide is CC(C[C@H](N)Cc1ccccc1F)N1CCC[C@H]1CNS(=O)(=O)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of N-[[(2S)-1-[(4R)-4-amino-5-(2-fluorophenyl)pentan-2-yl]pyrrolidin-2-yl]methyl]-4-methylsulfonylbenzenesulfonamide?
The InChIKey is HYYZENZOYQWHMZ-MFUMQWNRSA-N. The full InChI is InChI=1S/C23H32FN3O4S2/c1-17(14-19(25)15-18-6-3-4-8-23(18)24)27-13-5-7-20(27)16-26-33(30,31)22-11-9-21(10-12-22)32(2,28)29/h3-4,6,8-12,17,19-20,26H,5,7,13-16,25H2,1-2H3/t17?,19-,20-/m0/s1.
What are the key properties of N-[[(2S)-1-[(4R)-4-amino-5-(2-fluorophenyl)pentan-2-yl]pyrrolidin-2-yl]methyl]-4-methylsulfonylbenzenesulfonamide?
N-[[(2S)-1-[(4R)-4-amino-5-(2-fluorophenyl)pentan-2-yl]pyrrolidin-2-yl]methyl]-4-methylsulfonylbenzenesulfonamide has a molecular weight of 497.66 g/mol, XLogP of 2.32, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-1-[(4R)-4-amino-5-(2-fluorophenyl)pentan-2-yl]pyrrolidin-2-yl]methyl]-4-methylsulfonylbenzenesulfonamide is sourced from PubChem (CID 59763311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).